5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile

C12H8ClN5 — CID 2571179

IUPAC5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESN#CCc1nn(-c2ccc(Cl)cc2)c(N)c1C#N
InChIInChI=1S/C12H8ClN5/c13-8-1-3-9(4-2-8)18-12(16)10(7-15)11(17-18)5-6-14/h1-4H,5,16H2
InChIKeyBRNMAILKPHFJGD-UHFFFAOYSA-N
MW257.68 g/mol
LogP2.05
Rot. Bonds2

About 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile

5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (PubChem CID 2571179) has the molecular formula C12H8ClN5 and a molecular weight of 257.68 g/mol. Its IUPAC name is 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
PubChem CID2571179
Molecular FormulaC12H8ClN5
Molecular Weight257.68 g/mol
Exact Mass257.05
IUPAC Name5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESN#CCc1nn(-c2ccc(Cl)cc2)c(N)c1C#N
InChIInChI=1S/C12H8ClN5/c13-8-1-3-9(4-2-8)18-12(16)10(7-15)11(17-18)5-6-14/h1-4H,5,16H2
InChIKeyBRNMAILKPHFJGD-UHFFFAOYSA-N
XLogP2.05
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.68
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (CID 2571179) is 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is N#CCc1nn(-c2ccc(Cl)cc2)c(N)c1C#N.
What is the InChIKey of 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The InChIKey is BRNMAILKPHFJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN5/c13-8-1-3-9(4-2-8)18-12(16)10(7-15)11(17-18)5-6-14/h1-4H,5,16H2.
What are the key properties of 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile has a molecular weight of 257.68 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(4-chlorophenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2571179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).