4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid

C25H21N3O4 — CID 155808677

IUPAC4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O4/c1-16-2-10-21(11-3-16)26-14-20-15-28(22-12-8-19(9-13-22)25(31)32)27-23(20)17-4-6-18(7-5-17)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyNFEFXUZTJYQROX-UHFFFAOYSA-N
MW427.46 g/mol
LogP4.86
Rot. Bonds7

About 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid

4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid (PubChem CID 155808677) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
PubChem CID155808677
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
SMILESCc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H21N3O4/c1-16-2-10-21(11-3-16)26-14-20-15-28(22-12-8-19(9-13-22)25(31)32)27-23(20)17-4-6-18(7-5-17)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32)
InChIKeyNFEFXUZTJYQROX-UHFFFAOYSA-N
XLogP4.86
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(4-carboxyphenyl)-4-[(4-methoxyanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808884
4-methyl-N-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methyl]aniline
CID 53474364
4-[4-[(4-methoxyanilino)methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 155808729
4-[3-(4-fluorophenyl)-4-[(3,4,5-trifluoroanilino)methyl]pyrazol-1-yl]benzoic acid
CID 171365029
4-[4-[(4-phenoxyanilino)methyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid
CID 165416012
4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
1-[4-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methylamino]phenyl]butan-1-one
CID 68722952
2-[3-(4-chlorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]acetic acid
CID 20542672
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409
[4-[(3-tert-butyl-1-phenylpyrazol-4-yl)methylamino]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 99799356
3-[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871983
3-[1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]propanoic acid
CID 91871950

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid (CID 155808677) is 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid is Cc1ccc(NCc2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid?
The InChIKey is NFEFXUZTJYQROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-2-10-21(11-3-16)26-14-20-15-28(22-12-8-19(9-13-22)25(31)32)27-23(20)17-4-6-18(7-5-17)24(29)30/h2-13,15,26H,14H2,1H3,(H,29,30)(H,31,32).
What are the key properties of 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid?
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 4.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid is sourced from PubChem (CID 155808677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).