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

C17H12Cl2N4 — CID 22309881

IUPAC5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2nn(-c3cccc(Cl)c3)c(N)c2C#N)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4/c1-10-5-6-13(15(19)7-10)16-14(9-20)17(21)23(22-16)12-4-2-3-11(18)8-12/h2-8H,21H2,1H3
InChIKeyUSRKSKVVGNQLCK-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.61
Rot. Bonds2

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

5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile (PubChem CID 22309881) has the molecular formula C17H12Cl2N4 and a molecular weight of 343.22 g/mol. Its IUPAC name is 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
PubChem CID22309881
Molecular FormulaC17H12Cl2N4
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-c2nn(-c3cccc(Cl)c3)c(N)c2C#N)c(Cl)c1
InChIInChI=1S/C17H12Cl2N4/c1-10-5-6-13(15(19)7-10)16-14(9-20)17(21)23(22-16)12-4-2-3-11(18)8-12/h2-8H,21H2,1H3
InChIKeyUSRKSKVVGNQLCK-UHFFFAOYSA-N
XLogP4.61
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile (CID 22309881) is 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile is Cc1ccc(-c2nn(-c3cccc(Cl)c3)c(N)c2C#N)c(Cl)c1.
What is the InChIKey of 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
The InChIKey is USRKSKVVGNQLCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4/c1-10-5-6-13(15(19)7-10)16-14(9-20)17(21)23(22-16)12-4-2-3-11(18)8-12/h2-8H,21H2,1H3.
What are the key properties of 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile?
5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile has a molecular weight of 343.22 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(2-chloro-4-methylphenyl)-1-(3-chlorophenyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 22309881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).