3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile

C8H10ClN3 — CID 7017522

IUPAC3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c(C)c1Cl
InChIInChI=1S/C8H10ClN3/c1-6-8(9)7(2)12(11-6)5-3-4-10/h3,5H2,1-2H3
InChIKeyBCHICLJPVCNIJC-UHFFFAOYSA-N
MW183.64 g/mol
LogP2.07
Rot. Bonds2

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

3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile (PubChem CID 7017522) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile
PubChem CID7017522
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile
SMILESCc1nn(CCC#N)c(C)c1Cl
InChIInChI=1S/C8H10ClN3/c1-6-8(9)7(2)12(11-6)5-3-4-10/h3,5H2,1-2H3
InChIKeyBCHICLJPVCNIJC-UHFFFAOYSA-N
XLogP2.07
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile?
The IUPAC name of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile (CID 7017522) is 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile.
What is the SMILES notation for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile?
The canonical SMILES for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile is Cc1nn(CCC#N)c(C)c1Cl.
What is the InChIKey of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile?
The InChIKey is BCHICLJPVCNIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c1-6-8(9)7(2)12(11-6)5-3-4-10/h3,5H2,1-2H3.
What are the key properties of 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile?
3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile has a molecular weight of 183.64 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3,5-dimethylpyrazol-1-yl)propanenitrile is sourced from PubChem (CID 7017522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).