1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide

C20H15ClN4O2 — CID 49328885

IUPAC1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccn(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C20H15ClN4O2/c1-2-14-6-5-7-15(12-14)23-19(26)13-22-20(27)17-10-11-25(24-17)18-9-4-3-8-16(18)21/h1,3-12H,13H2,(H,22,27)(H,23,26)
InChIKeyMBJVZLWQUFTFQL-UHFFFAOYSA-N
MW378.82 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide (PubChem CID 49328885) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
PubChem CID49328885
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide
SMILESC#Cc1cccc(NC(=O)CNC(=O)c2ccn(-c3ccccc3Cl)n2)c1
InChIInChI=1S/C20H15ClN4O2/c1-2-14-6-5-7-15(12-14)23-19(26)13-22-20(27)17-10-11-25(24-17)18-9-4-3-8-16(18)21/h1,3-12H,13H2,(H,22,27)(H,23,26)
InChIKeyMBJVZLWQUFTFQL-UHFFFAOYSA-N
XLogP2.88
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-5-methyltriazole-4-carboxamide
CID 55835887
2-acetamido-N-(3-ethynylphenyl)acetamide
CID 47147171
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
N-[[4-(butanoylamino)phenyl]methyl]-1-(2-chlorophenyl)pyrazole-3-carboxamide
CID 49326504
5-chloro-N-[2-(3-ethynylanilino)-2-oxoethyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55949416
(2R)-2-(2-chlorophenoxy)-N-[2-(3-ethynylanilino)-2-oxoethyl]propanamide
CID 51962961
N-(3-ethynylphenyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 38482435
N-[2-(3-ethynylanilino)-2-oxoethyl]-1,3,6-trimethylpyrazolo[3,4-b]pyridine-4-carboxamide
CID 55836923
4-tert-butyl-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 31063301
4-chloro-3-(2,3-dihydroindol-1-ylsulfonyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]benzamide
CID 55837192
2-(cyclopropylcarbamoylamino)-N-(3-ethynylphenyl)acetamide
CID 47294974
3-(2,4-dimethylphenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]-1-phenylpyrazole-4-carboxamide
CID 55950805

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide (CID 49328885) is 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide is C#Cc1cccc(NC(=O)CNC(=O)c2ccn(-c3ccccc3Cl)n2)c1.
What is the InChIKey of 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide?
The InChIKey is MBJVZLWQUFTFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O2/c1-2-14-6-5-7-15(12-14)23-19(26)13-22-20(27)17-10-11-25(24-17)18-9-4-3-8-16(18)21/h1,3-12H,13H2,(H,22,27)(H,23,26).
What are the key properties of 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide has a molecular weight of 378.82 g/mol, XLogP of 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-N-[2-(3-ethynylanilino)-2-oxoethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 49328885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).