2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile

C14H14ClN3 — CID 141292684

IUPAC2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile
SMILESCCCn1ccc(-c2ccc(C#N)c(Cl)c2C)n1
InChIInChI=1S/C14H14ClN3/c1-3-7-18-8-6-13(17-18)12-5-4-11(9-16)14(15)10(12)2/h4-6,8H,3,7H2,1-2H3
InChIKeyJNXBXLICWMUVIY-UHFFFAOYSA-N
MW259.74 g/mol
LogP3.79
Rot. Bonds3

About 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile

2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile (PubChem CID 141292684) has the molecular formula C14H14ClN3 and a molecular weight of 259.74 g/mol. Its IUPAC name is 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile
PubChem CID141292684
Molecular FormulaC14H14ClN3
Molecular Weight259.74 g/mol
Exact Mass259.09
IUPAC Name2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile
SMILESCCCn1ccc(-c2ccc(C#N)c(Cl)c2C)n1
InChIInChI=1S/C14H14ClN3/c1-3-7-18-8-6-13(17-18)12-5-4-11(9-16)14(15)10(12)2/h4-6,8H,3,7H2,1-2H3
InChIKeyJNXBXLICWMUVIY-UHFFFAOYSA-N
XLogP3.79
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile?
The IUPAC name of 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile (CID 141292684) is 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile.
What is the SMILES notation for 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile?
The canonical SMILES for 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile is CCCn1ccc(-c2ccc(C#N)c(Cl)c2C)n1.
What is the InChIKey of 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile?
The InChIKey is JNXBXLICWMUVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3/c1-3-7-18-8-6-13(17-18)12-5-4-11(9-16)14(15)10(12)2/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile?
2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile has a molecular weight of 259.74 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-4-(1-propylpyrazol-3-yl)benzonitrile is sourced from PubChem (CID 141292684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).