5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile

C13H11ClN4O — CID 51100192

IUPAC5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)CCc2cccc(Cl)c2)c1N
InChIInChI=1S/C13H11ClN4O/c14-11-3-1-2-9(6-11)4-5-12(19)18-13(16)10(7-15)8-17-18/h1-3,6,8H,4-5,16H2
InChIKeyVUXHISZVCHHSGM-UHFFFAOYSA-N
MW274.71 g/mol
LogP2.26
Rot. Bonds3

About 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile

5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile (PubChem CID 51100192) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile
PubChem CID51100192
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)CCc2cccc(Cl)c2)c1N
InChIInChI=1S/C13H11ClN4O/c14-11-3-1-2-9(6-11)4-5-12(19)18-13(16)10(7-15)8-17-18/h1-3,6,8H,4-5,16H2
InChIKeyVUXHISZVCHHSGM-UHFFFAOYSA-N
XLogP2.26
TPSA84.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-amino-N-[1-(3-chlorophenyl)-4-cyanopyrazol-5-yl]acetamide
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4-[4-[3-(3-chlorophenyl)propanoyl]-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
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3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
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Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile (CID 51100192) is 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)CCc2cccc(Cl)c2)c1N.
What is the InChIKey of 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile?
The InChIKey is VUXHISZVCHHSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c14-11-3-1-2-9(6-11)4-5-12(19)18-13(16)10(7-15)8-17-18/h1-3,6,8H,4-5,16H2.
What are the key properties of 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile?
5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile has a molecular weight of 274.71 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[3-(3-chlorophenyl)propanoyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 51100192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).