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CAS 121358-86-9 1-BENZYL-1H-PYRAZOLE-4-CARBONITRILE molecular structure lightbox
CAS RN: 121358-86-9

1-BENZYL-1H-PYRAZOLE-4-CARBONITRILE

  • Product code: SSC-023423
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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, 5g
  • 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 121358-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

121358-86-9 / 1-benzylpyrazole-4-carbonitrile

1-Benzyl-1H-pyrazole-4-carbonitrile | DTXSID60559362 | RefChem:227919

Standard CAS: 121358-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121358-86-9
Multi CAS
No
Molecular Formula
C11H9N3
Molecular Weight
183.210000
Exact Mass
183.079647
SMILES
C1=CC=C(C=C1)CN2C=C(C=N2)C#N
InChI
InChI=1S/C11H9N3/c12-6-11-7-13-14(9-11)8-10-4-2-1-3-5-10/h1-5,7,9H,8H2
InChIKey
GCGFLGKRYHSMKU-UHFFFAOYSA-N
Synonyms
1-Benzyl-1H-pyrazole-4-carbonitrile DTXSID60559362 RefChem:227919 DTXCID30510142 1-benzyl-4-cyanopyrazole

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
52.49
TPSA
41.61

LogP / Solubility

WLOGP
1.8
MLOGP
1.58
XLogP3
1.5
Consensus LogP
1.63
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.56

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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