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CAS 1125828-30-9 1-(4-Chloro-2-(3-Methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone molecular structure lightbox
CAS RN: 1125828-30-9

1-(4-Chloro-2-(3-Methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250217 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260618 250mg In stock Tianjin, Wuhan, Chengdu Inquiry
Batchno.20251027 5g In stock Tianjin, Chengdu Inquiry
  • Product code: SSC-012943
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1125828-30-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Shenzhen Inquiry

1125828-30-9 / 1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanone

1-(4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone | RefChem:425116 | 812-986-7

Standard CAS: 1125828-30-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1125828-30-9
Multi CAS
No
Molecular Formula
C12H8ClF3N2O
Molecular Weight
288.650000
Exact Mass
288.027725
SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)C(=O)C(F)(F)F
InChI
InChI=1S/C12H8ClF3N2O/c1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6H,1H3
InChIKey
YNKKCYYJEALSKL-UHFFFAOYSA-N
Synonyms
1-(4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanone RefChem:425116 812-986-7 1-[4-Chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl]-2,2,2-trifluoroethan-1-one C12H8ClF3N2O

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
63.7
TPSA
34.89

LogP / Solubility

WLOGP
3.58
MLOGP
3.16
XLogP3
3.7
Consensus LogP
3.48
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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