3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide

C19H15N3O4 — CID 139433237

IUPAC3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C19H15N3O4/c1-11-16(18(24)22(21-11)14-5-3-2-4-6-14)17(23)20-13-8-7-12-10-26-19(25)15(12)9-13/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyOTZXTZSEZFECLA-UHFFFAOYSA-N
MW349.35 g/mol
LogP2.33
Rot. Bonds3

About 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide

3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide (PubChem CID 139433237) has the molecular formula C19H15N3O4 and a molecular weight of 349.35 g/mol. Its IUPAC name is 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide
PubChem CID139433237
Molecular FormulaC19H15N3O4
Molecular Weight349.35 g/mol
Exact Mass349.11
IUPAC Name3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide
SMILESCC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C19H15N3O4/c1-11-16(18(24)22(21-11)14-5-3-2-4-6-14)17(23)20-13-8-7-12-10-26-19(25)15(12)9-13/h2-9,16H,10H2,1H3,(H,20,23)
InChIKeyOTZXTZSEZFECLA-UHFFFAOYSA-N
XLogP2.33
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 52.33
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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide?
The IUPAC name of 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide (CID 139433237) is 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide.
What is the SMILES notation for 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide?
The canonical SMILES for 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide is CC1=NN(c2ccccc2)C(=O)C1C(=O)Nc1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide?
The InChIKey is OTZXTZSEZFECLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O4/c1-11-16(18(24)22(21-11)14-5-3-2-4-6-14)17(23)20-13-8-7-12-10-26-19(25)15(12)9-13/h2-9,16H,10H2,1H3,(H,20,23).
What are the key properties of 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide?
3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide has a molecular weight of 349.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-oxo-N-(3-oxo-1H-2-benzofuran-5-yl)-1-phenyl-4H-pyrazole-4-carboxamide is sourced from PubChem (CID 139433237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).