4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile

C16H18ClN3 — CID 137371541

IUPAC4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile
SMILESCc1ccc(-c2cn(CCC(C)C)nc2C#N)c(Cl)c1
InChIInChI=1S/C16H18ClN3/c1-11(2)6-7-20-10-14(16(9-18)19-20)13-5-4-12(3)8-15(13)17/h4-5,8,10-11H,6-7H2,1-3H3
InChIKeyPXHKYXYONOQOHM-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.43
Rot. Bonds4

About 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile

4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile (PubChem CID 137371541) has the molecular formula C16H18ClN3 and a molecular weight of 287.79 g/mol. Its IUPAC name is 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile
PubChem CID137371541
Molecular FormulaC16H18ClN3
Molecular Weight287.79 g/mol
Exact Mass287.12
IUPAC Name4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile
SMILESCc1ccc(-c2cn(CCC(C)C)nc2C#N)c(Cl)c1
InChIInChI=1S/C16H18ClN3/c1-11(2)6-7-20-10-14(16(9-18)19-20)13-5-4-12(3)8-15(13)17/h4-5,8,10-11H,6-7H2,1-3H3
InChIKeyPXHKYXYONOQOHM-UHFFFAOYSA-N
XLogP4.43
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile?
The IUPAC name of 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile (CID 137371541) is 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile?
The canonical SMILES for 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile is Cc1ccc(-c2cn(CCC(C)C)nc2C#N)c(Cl)c1.
What is the InChIKey of 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile?
The InChIKey is PXHKYXYONOQOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3/c1-11(2)6-7-20-10-14(16(9-18)19-20)13-5-4-12(3)8-15(13)17/h4-5,8,10-11H,6-7H2,1-3H3.
What are the key properties of 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile?
4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile has a molecular weight of 287.79 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-methylphenyl)-1-(3-methylbutyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 137371541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).