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

C13H10ClN5 — CID 2571124

IUPAC5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl
InChIInChI=1S/C13H10ClN5/c1-8-2-3-9(6-11(8)14)19-13(17)10(7-16)12(18-19)4-5-15/h2-3,6H,4,17H2,1H3
InChIKeyYRPXORNKBZLUBB-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.35
Rot. Bonds2

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

5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (PubChem CID 2571124) has the molecular formula C13H10ClN5 and a molecular weight of 271.71 g/mol. Its IUPAC name is 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
PubChem CID2571124
Molecular FormulaC13H10ClN5
Molecular Weight271.71 g/mol
Exact Mass271.06
IUPAC Name5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile
SMILESCc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl
InChIInChI=1S/C13H10ClN5/c1-8-2-3-9(6-11(8)14)19-13(17)10(7-16)12(18-19)4-5-15/h2-3,6H,4,17H2,1H3
InChIKeyYRPXORNKBZLUBB-UHFFFAOYSA-N
XLogP2.35
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile (CID 2571124) is 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is Cc1ccc(-n2nc(CC#N)c(C#N)c2N)cc1Cl.
What is the InChIKey of 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
The InChIKey is YRPXORNKBZLUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5/c1-8-2-3-9(6-11(8)14)19-13(17)10(7-16)12(18-19)4-5-15/h2-3,6H,4,17H2,1H3.
What are the key properties of 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile?
5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile has a molecular weight of 271.71 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-(3-chloro-4-methylphenyl)-3-(cyanomethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2571124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).