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CAS 123066-63-7 1-(4-NITROPHENYL)-3,5-DI(TRIFLUOROMETHYL)-1H-PYRAZOLE molecular structure lightbox
CAS RN: 123066-63-7

1-(4-NITROPHENYL)-3,5-DI(TRIFLUOROMETHYL)-1H-PYRAZOLE

  • Product code: SSC-026737
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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: ≥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 123066-63-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

123066-63-7 / 1-(4-nitrophenyl)-3,5-bis(trifluoromethyl)pyrazole

Standard CAS: 123066-63-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
123066-63-7
Multi CAS
No
Molecular Formula
C11H5F6N3O2
Molecular Weight
325.170000
Exact Mass
325.028595
SMILES
C1=CC(=CC=C1N2C(=CC(=N2)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
InChI
InChI=1S/C11H5F6N3O2/c12-10(13,14)8-5-9(11(15,16)17)19(18-8)6-1-3-7(4-2-6)20(21)22/h1-5H
InChIKey
XEFXXMHTSAVUEF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.18
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.22
TPSA
60.96

LogP / Solubility

WLOGP
3.82
MLOGP
3.37
XLogP3
3.6
Consensus LogP
3.6
Log S (ESOL)
-4.5
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.98
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.99

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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