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CAS 113336-22-4 1H-pyrazol-1-ylacetonitrile molecular structure lightbox
CAS RN: 113336-22-4

1H-pyrazol-1-ylacetonitrile

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS113336-22-4
  • Purity/Analytical Methods: >99.0%
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113336-22-4 / 2-pyrazol-1-ylacetonitrile

2-(1H-pyrazol-1-yl)acetonitrile | RefChem:451481 | 819-510-7

Standard CAS: 113336-22-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
113336-22-4
Multi CAS
No
Molecular Formula
C5H5N3
Molecular Weight
107.110000
Exact Mass
107.048347
SMILES
C1=CN(N=C1)CC#N
InChI
InChI=1S/C5H5N3/c6-2-5-8-4-1-3-7-8/h1,3-4H,5H2
InChIKey
KQULXIRGBBDZKY-UHFFFAOYSA-N
Synonyms
2-(1H-pyrazol-1-yl)acetonitrile RefChem:451481 819-510-7 1H-pyrazol-1-ylacetonitrile 2-pyrazol-1-ylacetonitrile

Computed Properties

Structural Parameters

Heavy atom count
8
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
27.84
TPSA
41.61

LogP / Solubility

WLOGP
0.41
MLOGP
0.35
XLogP3
-0.5
Consensus LogP
0.09
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very 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)
-3.08

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P337+P317, P362+P364, P405, and P501

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