5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile

C12H8ClN5 — CID 12952982

IUPAC5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N)c(Cl)c1C#N
InChIInChI=1S/C12H8ClN5/c1-7-2-3-10(11(13)9(7)5-15)18-12(16)8(4-14)6-17-18/h2-3,6H,16H2,1H3
InChIKeyYQKGVGVARJSZHM-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.16
Rot. Bonds1

About 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile

5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile (PubChem CID 12952982) has the molecular formula C12H8ClN5 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile
PubChem CID12952982
Molecular FormulaC12H8ClN5
Molecular Weight257.68 g/mol
Exact Mass257.05
IUPAC Name5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2ncc(C#N)c2N)c(Cl)c1C#N
InChIInChI=1S/C12H8ClN5/c1-7-2-3-10(11(13)9(7)5-15)18-12(16)8(4-14)6-17-18/h2-3,6H,16H2,1H3
InChIKeyYQKGVGVARJSZHM-UHFFFAOYSA-N
XLogP2.16
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile (CID 12952982) is 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile is Cc1ccc(-n2ncc(C#N)c2N)c(Cl)c1C#N.
What is the InChIKey of 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile?
The InChIKey is YQKGVGVARJSZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5/c1-7-2-3-10(11(13)9(7)5-15)18-12(16)8(4-14)6-17-18/h2-3,6H,16H2,1H3.
What are the key properties of 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile?
5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile has a molecular weight of 257.68 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(2-chloro-3-cyano-4-methylphenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 12952982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).