4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid

C24H21N3O3 — CID 155808729

IUPAC4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O3/c1-30-22-13-9-20(10-14-22)25-15-19-16-27(21-11-7-18(8-12-21)24(28)29)26-23(19)17-5-3-2-4-6-17/h2-14,16,25H,15H2,1H3,(H,28,29)
InChIKeyAUOMUQDRUOKQTP-UHFFFAOYSA-N
MW399.45 g/mol
LogP4.86
Rot. Bonds7

About 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid

4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid (PubChem CID 155808729) has the molecular formula C24H21N3O3 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
PubChem CID155808729
Molecular FormulaC24H21N3O3
Molecular Weight399.45 g/mol
Exact Mass399.16
IUPAC Name4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
SMILESCOc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C24H21N3O3/c1-30-22-13-9-20(10-14-22)25-15-19-16-27(21-11-7-18(8-12-21)24(28)29)26-23(19)17-5-3-2-4-6-17/h2-14,16,25H,15H2,1H3,(H,28,29)
InChIKeyAUOMUQDRUOKQTP-UHFFFAOYSA-N
XLogP4.86
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
4-ethyl-3-(4-methoxyphenyl)-1-phenylpyrazole
CID 67740433
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
CID 171365029
N-(4-methoxyphenyl)-1,3-diphenylpyrazole-4-carboxamide
CID 1217619
2-[3-(4-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]acetic acid
CID 20542726
4-[(2-hydroxy-4-methoxyphenyl)methylamino]benzoic acid
CID 61262129
N-(3-aminobutyl)-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]acetamide
CID 119498729
[4-(1,3-diphenylpyrazole-4-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 38320860

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid (CID 155808729) is 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid is COc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccccc2)cc1.
What is the InChIKey of 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid?
The InChIKey is AUOMUQDRUOKQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3/c1-30-22-13-9-20(10-14-22)25-15-19-16-27(21-11-7-18(8-12-21)24(28)29)26-23(19)17-5-3-2-4-6-17/h2-14,16,25H,15H2,1H3,(H,28,29).
What are the key properties of 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid?
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid is sourced from PubChem (CID 155808729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).