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CAS 1033805-26-3 (R)-1-(4-Chloro-2-(3-Methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethanol molecular structure lightbox
CAS RN: 1033805-26-3

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

  • Product code: SSC-004895
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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: 5g
  • Available purity: ≥95%
  • 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 1033805-26-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

1033805-26-3 / (1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol

DTXSID901139415 | (R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol | (R)-1-(4-Chloro-2-(3-methylpyrazol-1-yl)phenyl)-2,2,2-trifluoroethanol

Standard CAS: 1033805-26-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1033805-26-3
Multi CAS
Yes
Molecular Formula
C12H10ClF3N2O
Molecular Weight
290.670000
Exact Mass
290.043375
SMILES
CC1=NN(C=C1)C2=C(C=CC(=C2)Cl)[C@H](C(F)(F)F)O
InChI
InChI=1S/C12H10ClF3N2O/c1-7-4-5-18(17-7)10-6-8(13)2-3-9(10)11(19)12(14,15)16/h2-6,11,19H,1H3/t11-/m1/s1
InChIKey
YBMVIGVXVXAKDM-LLVKDONJSA-N
Synonyms
DTXSID901139415 (R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethanol (R)-1-(4-Chloro-2-(3-methylpyrazol-1-yl)phenyl)-2,2,2-trifluoroethanol RefChem:405691 DTXCID301571037

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
64.33
TPSA
38.05

LogP / Solubility

WLOGP
3.43
MLOGP
3.03
XLogP3
3.2
Consensus LogP
3.22
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
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)
-2.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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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