5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile

C12H11ClN4 — CID 63788616

IUPAC5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile
SMILESCCCc1nn(-c2ccncc2)c(Cl)c1C#N
InChIInChI=1S/C12H11ClN4/c1-2-3-11-10(8-14)12(13)17(16-11)9-4-6-15-7-5-9/h4-7H,2-3H2,1H3
InChIKeyXBOUWJOJAZCQJK-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.74
Rot. Bonds3

About 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile

5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile (PubChem CID 63788616) has the molecular formula C12H11ClN4 and a molecular weight of 246.70 g/mol. Its IUPAC name is 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile
PubChem CID63788616
Molecular FormulaC12H11ClN4
Molecular Weight246.70 g/mol
Exact Mass246.07
IUPAC Name5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile
SMILESCCCc1nn(-c2ccncc2)c(Cl)c1C#N
InChIInChI=1S/C12H11ClN4/c1-2-3-11-10(8-14)12(13)17(16-11)9-4-6-15-7-5-9/h4-7H,2-3H2,1H3
InChIKeyXBOUWJOJAZCQJK-UHFFFAOYSA-N
XLogP2.74
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile?
The IUPAC name of 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile (CID 63788616) is 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile?
The canonical SMILES for 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile is CCCc1nn(-c2ccncc2)c(Cl)c1C#N.
What is the InChIKey of 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile?
The InChIKey is XBOUWJOJAZCQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4/c1-2-3-11-10(8-14)12(13)17(16-11)9-4-6-15-7-5-9/h4-7H,2-3H2,1H3.
What are the key properties of 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile?
5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile has a molecular weight of 246.70 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-propyl-1-pyridin-4-ylpyrazole-4-carbonitrile is sourced from PubChem (CID 63788616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).