1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide

C19H15N3O — CID 46540728

IUPAC1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C19H15N3O/c1-2-15-9-6-10-18(11-15)21-19(23)17-12-20-22(14-17)13-16-7-4-3-5-8-16/h1,3-12,14H,13H2,(H,21,23)
InChIKeyKAJJMSGKSQYUME-UHFFFAOYSA-N
MW301.35 g/mol
LogP3.16
Rot. Bonds4

About 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide

1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide (PubChem CID 46540728) has the molecular formula C19H15N3O and a molecular weight of 301.35 g/mol. Its IUPAC name is 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide
PubChem CID46540728
Molecular FormulaC19H15N3O
Molecular Weight301.35 g/mol
Exact Mass301.12
IUPAC Name1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide
SMILESC#Cc1cccc(NC(=O)c2cnn(Cc3ccccc3)c2)c1
InChIInChI=1S/C19H15N3O/c1-2-15-9-6-10-18(11-15)21-19(23)17-12-20-22(14-17)13-16-7-4-3-5-8-16/h1,3-12,14H,13H2,(H,21,23)
InChIKeyKAJJMSGKSQYUME-UHFFFAOYSA-N
XLogP3.16
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-(3-cyanophenyl)pyrazole-4-carboxamide
CID 26245593
1-[(2-chlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]pyrazole-4-carboxamide
CID 110882308
N-(1-benzylpyrazol-4-yl)-1-ethylpyrazole-4-carboxamide
CID 19395795
1-benzylpyrazole-4-carbohydrazide
CID 83386286
1-benzyl-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]pyrazole-4-carboxamide
CID 9324775
1-N,3-N,5-N-tris(3-ethynylphenyl)benzene-1,3,5-tricarboxamide
CID 155264054
1-benzyl-N-(3-fluoro-4-methoxyphenyl)pyrazole-4-carboxamide
CID 86996428
1-[(2-chlorophenyl)methyl]-N-[3-(methylcarbamoyl)phenyl]pyrazole-4-carboxamide
CID 17476630
1-benzyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]pyrazole-4-carboxamide
CID 9224121
1-benzyl-N-(1,3,4-thiadiazol-2-yl)pyrazole-4-carboxamide
CID 29370263
3,5-diacetamido-N-(1-benzylpyrazol-4-yl)benzamide
CID 60552582
4-ethyl-N-(3-ethynylphenyl)benzamide
CID 18168132

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide (CID 46540728) is 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide is C#Cc1cccc(NC(=O)c2cnn(Cc3ccccc3)c2)c1.
What is the InChIKey of 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide?
The InChIKey is KAJJMSGKSQYUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O/c1-2-15-9-6-10-18(11-15)21-19(23)17-12-20-22(14-17)13-16-7-4-3-5-8-16/h1,3-12,14H,13H2,(H,21,23).
What are the key properties of 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide?
1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide has a molecular weight of 301.35 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(3-ethynylphenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46540728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).