3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

C24H18N4O6 — CID 2200856

IUPAC3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O6/c1-34-21-11-10-15(13-20(21)28(32)33)22-19(14-27(26-22)18-8-3-2-4-9-18)23(29)25-17-7-5-6-16(12-17)24(30)31/h2-14H,1H3,(H,25,29)(H,30,31)
InChIKeyJVWBAUKOGXNOAK-UHFFFAOYSA-N
MW458.43 g/mol
LogP4.41
Rot. Bonds7

About 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid

3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (PubChem CID 2200856) has the molecular formula C24H18N4O6 and a molecular weight of 458.43 g/mol. Its IUPAC name is 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
PubChem CID2200856
Molecular FormulaC24H18N4O6
Molecular Weight458.43 g/mol
Exact Mass458.12
IUPAC Name3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid
SMILESCOc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H18N4O6/c1-34-21-11-10-15(13-20(21)28(32)33)22-19(14-27(26-22)18-8-3-2-4-9-18)23(29)25-17-7-5-6-16(12-17)24(30)31/h2-14H,1H3,(H,25,29)(H,30,31)
InChIKeyJVWBAUKOGXNOAK-UHFFFAOYSA-N
XLogP4.41
TPSA136.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.43
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid (CID 2200856) is 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is COc1ccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cccc(C(=O)O)c2)cc1[N+](=O)[O-].
What is the InChIKey of 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
The InChIKey is JVWBAUKOGXNOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O6/c1-34-21-11-10-15(13-20(21)28(32)33)22-19(14-27(26-22)18-8-3-2-4-9-18)23(29)25-17-7-5-6-16(12-17)24(30)31/h2-14H,1H3,(H,25,29)(H,30,31).
What are the key properties of 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid?
3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid has a molecular weight of 458.43 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazole-4-carbonyl]amino]benzoic acid is sourced from PubChem (CID 2200856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).