3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide

C21H17N5O2 — CID 139433221

IUPAC3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(-c2cncnc2)c1
InChIInChI=1S/C21H17N5O2/c1-14-19(21(28)26(25-14)18-8-3-2-4-9-18)20(27)24-17-7-5-6-15(10-17)16-11-22-13-23-12-16/h2-13,19H,1H3,(H,24,27)
InChIKeyZFBBNEZTXDVKDW-UHFFFAOYSA-N
MW371.40 g/mol
LogP3.12
Rot. Bonds4

About 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide

3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide (PubChem CID 139433221) has the molecular formula C21H17N5O2 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
PubChem CID139433221
Molecular FormulaC21H17N5O2
Molecular Weight371.40 g/mol
Exact Mass371.14
IUPAC Name3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(-c2cncnc2)c1
InChIInChI=1S/C21H17N5O2/c1-14-19(21(28)26(25-14)18-8-3-2-4-9-18)20(27)24-17-7-5-6-15(10-17)16-11-22-13-23-12-16/h2-13,19H,1H3,(H,24,27)
InChIKeyZFBBNEZTXDVKDW-UHFFFAOYSA-N
XLogP3.12
TPSA87.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-oxo-1-phenyl-N-pyridin-4-yl-4H-pyrazole-4-carboxamide
CID 139433268
3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide
CID 139433237
N-(2-acetylphenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443142
N-(2,4-difluorophenyl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 51107848
1-[4-(dimethylsulfamoyl)phenyl]-3-methyl-5-oxo-N-phenyl-4H-pyrazole-4-carboxamide
CID 139433355
N-[3-(1H-imidazol-2-yl)phenyl]-3-methyl-5-oxo-1-[4-(trifluoromethyl)phenyl]-4H-pyrazole-4-carboxamide
CID 139433247
N-[3-(1,1-difluoroethyl)phenyl]-3-methyl-1-[3-(5-methyl-1,3-oxazol-2-yl)phenyl]-5-oxo-4H-pyrazole-4-carboxamide
CID 139443002
4-acetyl-5-methyl-2-phenyl-4H-pyrazol-3-one;hydrate
CID 19354458
(4S)-5-methyl-2-phenyl-4-(4-phenylbenzoyl)-4H-pyrazol-3-one
CID 1380485
2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]-2-oxo-N-[3-(trifluoromethyl)phenyl]acetamide
CID 124632165
N-(5-ethylthiophen-2-yl)-3-methyl-5-oxo-1-phenyl-4H-pyrazole-4-carboxamide
CID 139443009
4-phenyl-N-(3-pyrimidin-5-ylphenyl)pyrrolidine-3-carboxamide
CID 156839359

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide (CID 139433221) is 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide is CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1cccc(-c2cncnc2)c1.
What is the InChIKey of 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide?
The InChIKey is ZFBBNEZTXDVKDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N5O2/c1-14-19(21(28)26(25-14)18-8-3-2-4-9-18)20(27)24-17-7-5-6-15(10-17)16-11-22-13-23-12-16/h2-13,19H,1H3,(H,24,27).
What are the key properties of 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide?
3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide has a molecular weight of 371.40 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-1-phenyl-N-(3-pyrimidin-5-ylphenyl)-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139433221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).