N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide

C21H17N3O3 — CID 51115685

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17N3O3/c25-20(18-10-17-8-4-5-9-19(17)27-21(18)26)22-11-16-12-23-24(14-16)13-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,22,25)
InChIKeyAVZNEWDVZUTBJT-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.97
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide

N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide (PubChem CID 51115685) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
PubChem CID51115685
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H17N3O3/c25-20(18-10-17-8-4-5-9-19(17)27-21(18)26)22-11-16-12-23-24(14-16)13-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,22,25)
InChIKeyAVZNEWDVZUTBJT-UHFFFAOYSA-N
XLogP2.97
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(benzimidazol-1-ylmethyl)phenyl]methyl]-2-oxochromene-3-carboxamide
CID 49047426
2-oxo-N-[(4-pyrazol-1-ylphenyl)methyl]chromene-3-carboxamide
CID 17354240
N-[(1-benzylpyrazol-4-yl)methyl]-2-hydroxy-4-methylbenzamide
CID 86991697
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-oxochromene-3-carboxamide
CID 108737563
N-[[3-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2-oxochromene-3-carboxamide
CID 126842566
N-[(1-benzylpyrazol-4-yl)methyl]-2-(trifluoromethyl)benzamide
CID 86990835
2-oxo-N-(quinolin-2-ylmethyl)chromene-3-carboxamide
CID 110745561
2-oxo-N-(2-pyrazol-1-ylethyl)chromene-3-carboxamide
CID 110742740
N-(1,3-benzodioxol-5-ylmethyl)-2-oxochromene-3-carboxamide
CID 775794
3-benzyl-4-oxo-N'-(2-oxochromene-3-carbonyl)phthalazine-1-carbohydrazide
CID 4995460
methyl N-[4-[[(2-oxochromene-3-carbonyl)amino]methyl]phenyl]carbamate
CID 47058004

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide (CID 51115685) is N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide is O=C(NCc1cnn(Cc2ccccc2)c1)c1cc2ccccc2oc1=O.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
The InChIKey is AVZNEWDVZUTBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3/c25-20(18-10-17-8-4-5-9-19(17)27-21(18)26)22-11-16-12-23-24(14-16)13-15-6-2-1-3-7-15/h1-10,12,14H,11,13H2,(H,22,25).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide?
N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide has a molecular weight of 359.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-2-oxochromene-3-carboxamide is sourced from PubChem (CID 51115685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).