3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

C24H16N4O4 — CID 3290148

IUPAC3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H16N4O4/c29-24(25-17-10-12-19(13-11-17)28(30)31)20-15-27(18-7-2-1-3-8-18)26-23(20)22-14-16-6-4-5-9-21(16)32-22/h1-15H,(H,25,29)
InChIKeyZISNFUWXYMUHOP-UHFFFAOYSA-N
MW424.42 g/mol
LogP5.45
Rot. Bonds5

About 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide

3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 3290148) has the molecular formula C24H16N4O4 and a molecular weight of 424.42 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
PubChem CID3290148
Molecular FormulaC24H16N4O4
Molecular Weight424.42 g/mol
Exact Mass424.12
IUPAC Name3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide
SMILESO=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H16N4O4/c29-24(25-17-10-12-19(13-11-17)28(30)31)20-15-27(18-7-2-1-3-8-18)26-23(20)22-14-16-6-4-5-9-21(16)32-22/h1-15H,(H,25,29)
InChIKeyZISNFUWXYMUHOP-UHFFFAOYSA-N
XLogP5.45
TPSA103.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The IUPAC name of 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide (CID 3290148) is 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide.
What is the SMILES notation for 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The canonical SMILES for 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)c1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
The InChIKey is ZISNFUWXYMUHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N4O4/c29-24(25-17-10-12-19(13-11-17)28(30)31)20-15-27(18-7-2-1-3-8-18)26-23(20)22-14-16-6-4-5-9-21(16)32-22/h1-15H,(H,25,29).
What are the key properties of 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide?
3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 424.42 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-yl)-N-(4-nitrophenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 3290148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).