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CAS 108161-13-3 1,3,5-Trimethyl-1H-pyrazole-4-carbonitrile molecular structure lightbox
CAS RN: 108161-13-3

1,3,5-Trimethyl-1H-pyrazole-4-carbonitrile

  • Product code: SSC-009403
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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 108161-13-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

108161-13-3 / 1,3,5-trimethylpyrazole-4-carbonitrile

1,3,5-trimethyl-1H-pyrazole-4-carbonitrile | DTXSID50363031 | RefChem:217465

Standard CAS: 108161-13-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
108161-13-3
Multi CAS
No
Molecular Formula
C7H9N3
Molecular Weight
135.170000
Exact Mass
135.079647
SMILES
CC1=C(C(=NN1C)C)C#N
InChI
InChI=1S/C7H9N3/c1-5-7(4-8)6(2)10(3)9-5/h1-3H3
InChIKey
LLHFZIYFAUWQTM-UHFFFAOYSA-N
Synonyms
1,3,5-trimethyl-1H-pyrazole-4-carbonitrile DTXSID50363031 RefChem:217465 DTXCID00314078 1,3,5-trimethylpyrazole-4-carbonitrile

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.43
H-bond acceptors
3
Molar refractivity
37.4
TPSA
41.61

LogP / Solubility

WLOGP
0.91
MLOGP
0.79
XLogP3
0.8
Consensus LogP
0.83
Log S (ESOL)
-1.62
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

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

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