4-chloro-1-methylpyrazole-3-carbonitrile

C5H4ClN3 — CID 2782163

IUPAC4-chloro-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(Cl)c(C#N)n1
InChIInChI=1S/C5H4ClN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3
InChIKeyVCGBVTFJVGRBCJ-UHFFFAOYSA-N
MW141.56 g/mol
LogP0.95
Rot. Bonds

About 4-chloro-1-methylpyrazole-3-carbonitrile

4-chloro-1-methylpyrazole-3-carbonitrile (PubChem CID 2782163) has the molecular formula C5H4ClN3 and a molecular weight of 141.56 g/mol. Its IUPAC name is 4-chloro-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-1-methylpyrazole-3-carbonitrile
PubChem CID2782163
Molecular FormulaC5H4ClN3
Molecular Weight141.56 g/mol
Exact Mass141.01
IUPAC Name4-chloro-1-methylpyrazole-3-carbonitrile
SMILESCn1cc(Cl)c(C#N)n1
InChIInChI=1S/C5H4ClN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3
InChIKeyVCGBVTFJVGRBCJ-UHFFFAOYSA-N
XLogP0.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.56
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 4-chloro-1-methylpyrazole-3-carbonitrile (CID 2782163) is 4-chloro-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 4-chloro-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 4-chloro-1-methylpyrazole-3-carbonitrile is Cn1cc(Cl)c(C#N)n1.
What is the InChIKey of 4-chloro-1-methylpyrazole-3-carbonitrile?
The InChIKey is VCGBVTFJVGRBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClN3/c1-9-3-4(6)5(2-7)8-9/h3H,1H3.
What are the key properties of 4-chloro-1-methylpyrazole-3-carbonitrile?
4-chloro-1-methylpyrazole-3-carbonitrile has a molecular weight of 141.56 g/mol, XLogP of 0.95, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 2782163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).