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CAS 1172278-17-9 4-(3-Trifluoromethyl-pyrazol-1-yl)-benzaldehyde molecular structure lightbox
CAS RN: 1172278-17-9

4-(3-Trifluoromethyl-pyrazol-1-yl)-benzaldehyde

  • Product code: SSC-017101
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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 1172278-17-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1172278-17-9 / 4-[3-(trifluoromethyl)pyrazol-1-yl]benzaldehyde

4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzaldehyde | 4-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)benzaldehyde | RefChem:513006

Standard CAS: 1172278-17-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1172278-17-9
Multi CAS
No
Molecular Formula
C11H7F3N2O
Molecular Weight
240.180000
Exact Mass
240.051047
SMILES
C1=CC(=CC=C1C=O)N2C=CC(=N2)C(F)(F)F
InChI
InChI=1S/C11H7F3N2O/c12-11(13,14)10-5-6-16(15-10)9-3-1-8(7-17)2-4-9/h1-7H
InChIKey
RIMOQNXDOVWXGJ-UHFFFAOYSA-N
Synonyms
4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]benzaldehyde 4-(3-(Trifluoromethyl)-1H-pyrazol-1-yl)benzaldehyde RefChem:513006 818-519-3 MFCD11505560

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
53.95
TPSA
34.89

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.3
Consensus LogP
2.46
Log S (ESOL)
-3.38
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
Class (SILICOS-IT)
Poorly 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)
-2.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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