5-(chloromethyl)-1H-pyrazole-4-carbonitrile

C5H4ClN3 — CID 70570335

IUPAC5-(chloromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1CCl
InChIInChI=1S/C5H4ClN3/c6-1-5-4(2-7)3-8-9-5/h3H,1H2,(H,8,9)
InChIKeyQYLFUDBFSUKRMU-UHFFFAOYSA-N
MW141.56 g/mol
LogP1.02
Rot. Bonds1

About 5-(chloromethyl)-1H-pyrazole-4-carbonitrile

5-(chloromethyl)-1H-pyrazole-4-carbonitrile (PubChem CID 70570335) has the molecular formula C5H4ClN3 and a molecular weight of 141.56 g/mol. Its IUPAC name is 5-(chloromethyl)-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-1H-pyrazole-4-carbonitrile
PubChem CID70570335
Molecular FormulaC5H4ClN3
Molecular Weight141.56 g/mol
Exact Mass141.01
IUPAC Name5-(chloromethyl)-1H-pyrazole-4-carbonitrile
SMILESN#Cc1cn[nH]c1CCl
InChIInChI=1S/C5H4ClN3/c6-1-5-4(2-7)3-8-9-5/h3H,1H2,(H,8,9)
InChIKeyQYLFUDBFSUKRMU-UHFFFAOYSA-N
XLogP1.02
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-1H-pyrazole-4-carbonitrile?
The IUPAC name of 5-(chloromethyl)-1H-pyrazole-4-carbonitrile (CID 70570335) is 5-(chloromethyl)-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-1H-pyrazole-4-carbonitrile is N#Cc1cn[nH]c1CCl.
What is the InChIKey of 5-(chloromethyl)-1H-pyrazole-4-carbonitrile?
The InChIKey is QYLFUDBFSUKRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3/c6-1-5-4(2-7)3-8-9-5/h3H,1H2,(H,8,9).
What are the key properties of 5-(chloromethyl)-1H-pyrazole-4-carbonitrile?
5-(chloromethyl)-1H-pyrazole-4-carbonitrile has a molecular weight of 141.56 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 70570335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).