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CAS 1097778-72-7 5-(1H-Pyrazol-5-yl)-2-(trifluoromethyl)pyridine molecular structure lightbox
CAS RN: 1097778-72-7

5-(1H-Pyrazol-5-yl)-2-(trifluoromethyl)pyridine

  • Product code: SSC-011092
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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 1097778-72-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1097778-72-7 / 5-(1H-pyrazol-5-yl)-2-(trifluoromethyl)pyridine

5-(1H-Pyrazol-5-yl)-2-(trifluoromethyl)pyridine | RefChem:529078 | 944-021-1

Standard CAS: 1097778-72-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1097778-72-7
Multi CAS
No
Molecular Formula
C9H6F3N3
Molecular Weight
213.160000
Exact Mass
213.051382
SMILES
C1=CC(=NC=C1C2=CC=NN2)C(F)(F)F
InChI
InChI=1S/C9H6F3N3/c10-9(11,12)8-2-1-6(5-13-8)7-3-4-14-15-7/h1-5H,(H,14,15)
InChIKey
KJRKHVPNKQRJPQ-UHFFFAOYSA-N
Synonyms
5-(1H-Pyrazol-5-yl)-2-(trifluoromethyl)pyridine RefChem:529078 944-021-1 MFCD11226773 5-(5-Pyrazolyl)-2-(trifluoromethyl)pyridine

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
46.82
TPSA
41.57

LogP / Solubility

WLOGP
2.49
MLOGP
2.19
XLogP3
1.7
Consensus LogP
2.13
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.11
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
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)
-2.25

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

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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