N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

C18H17N3O2 — CID 71939648

IUPACN-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)NCc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-13-16(17(22)19-12-14-8-4-2-5-9-14)18(23)21(20-13)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,22)
InChIKeyLEGDVMXLPVDLSV-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.34
Rot. Bonds4

About N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide

N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (PubChem CID 71939648) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
PubChem CID71939648
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC NameN-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)NCc1ccccc1
InChIInChI=1S/C18H17N3O2/c1-13-16(17(22)19-12-14-8-4-2-5-9-14)18(23)21(20-13)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,22)
InChIKeyLEGDVMXLPVDLSV-UHFFFAOYSA-N
XLogP2.34
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(4S)-N-(furan-2-ylmethyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 98258659
3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4R)-4-(furan-2-carbonyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 821635
4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 15787923
N-(2-acetylphenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443142
5-methyl-4-octanoyl-2-phenyl-4H-pyrazol-3-one
CID 4166075
N-(2,4-difluorophenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 51107848
N-benzyl-2,4-dioxo-1-phenylpyrrolidine-3-carboxamide
CID 16801166
4-ethanimidoyl-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 11020275
5-methyl-2-phenyl-4-(2-pyridin-2-ylacetyl)-4H-pyrazol-3-one
CID 159568575
(4S)-4-(3,4-dimethoxybenzoyl)-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98196385

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The IUPAC name of N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide (CID 71939648) is N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is CC1=NN(c2ccccc2)C(=O)C1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
The InChIKey is LEGDVMXLPVDLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-13-16(17(22)19-12-14-8-4-2-5-9-14)18(23)21(20-13)15-10-6-3-7-11-15/h2-11,16H,12H2,1H3,(H,19,22).
What are the key properties of N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide?
N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide has a molecular weight of 307.35 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 71939648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).