2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile

C7H8ClN3 — CID 75480775

IUPAC2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1nn(C)c(Cl)c1CC#N
InChIInChI=1S/C7H8ClN3/c1-5-6(3-4-9)7(8)11(2)10-5/h3H2,1-2H3
InChIKeyYFBJZYXHGQPZRZ-UHFFFAOYSA-N
MW169.61 g/mol
LogP1.45
Rot. Bonds1

About 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile

2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile (PubChem CID 75480775) has the molecular formula C7H8ClN3 and a molecular weight of 169.61 g/mol. Its IUPAC name is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile
PubChem CID75480775
Molecular FormulaC7H8ClN3
Molecular Weight169.61 g/mol
Exact Mass169.04
IUPAC Name2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile
SMILESCc1nn(C)c(Cl)c1CC#N
InChIInChI=1S/C7H8ClN3/c1-5-6(3-4-9)7(8)11(2)10-5/h3H2,1-2H3
InChIKeyYFBJZYXHGQPZRZ-UHFFFAOYSA-N
XLogP1.45
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.61
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile?
The IUPAC name of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile (CID 75480775) is 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile?
The canonical SMILES for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile is Cc1nn(C)c(Cl)c1CC#N.
What is the InChIKey of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile?
The InChIKey is YFBJZYXHGQPZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN3/c1-5-6(3-4-9)7(8)11(2)10-5/h3H2,1-2H3.
What are the key properties of 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile?
2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile has a molecular weight of 169.61 g/mol, XLogP of 1.45, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-1,3-dimethylpyrazol-4-yl)acetonitrile is sourced from PubChem (CID 75480775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).