4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

C24H21BN4O4 — CID 172942409

IUPAC4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C24H21BN4O4/c1-16-2-10-21(11-3-16)27-26-14-19-15-29(22-12-6-18(7-13-22)24(30)31)28-23(19)17-4-8-20(9-5-17)25(32)33/h2-15,27,32-33H,1H3,(H,30,31)/b26-14+
InChIKeyJXGHBYGXLKXDLA-VULFUBBASA-N
MW440.27 g/mol
LogP2.67
Rot. Bonds7

About 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid

4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 172942409) has the molecular formula C24H21BN4O4 and a molecular weight of 440.27 g/mol. Its IUPAC name is 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
PubChem CID172942409
Molecular FormulaC24H21BN4O4
Molecular Weight440.27 g/mol
Exact Mass440.17
IUPAC Name4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
SMILESCc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C24H21BN4O4/c1-16-2-10-21(11-3-16)27-26-14-19-15-29(22-12-6-18(7-13-22)24(30)31)28-23(19)17-4-8-20(9-5-17)25(32)33/h2-15,27,32-33H,1H3,(H,30,31)/b26-14+
InChIKeyJXGHBYGXLKXDLA-VULFUBBASA-N
XLogP2.67
TPSA119.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.27
LogP ≤ 52.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-(4-boronophenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172960515
4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172960514
4-[4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]-3-(4-hydroxyphenyl)pyrazol-1-yl]benzoic acid
CID 137255312
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-fluoro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid;bis(4-[1-(4-carboxyphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid);4-[1-(4-carboxyphenyl)-4-[(E)-[(2,3,6-trifluoro-5-methylphenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 172964153
N-[(E)-[3-(4-ethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]-4-methylaniline
CID 21236227
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 164517437
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 171349842
4-[1-(4-carboxyphenyl)-4-[(4-methylanilino)methyl]pyrazol-3-yl]benzoic acid
CID 155808677
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
4-[4-cyano-3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
CID 58003616
methyl N-[(Z)-[1-(4-fluorophenyl)-3-(4-methylphenyl)pyrazol-4-yl]methylideneamino]carbamate
CID 9075377

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (CID 172942409) is 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is Cc1ccc(N/N=C/c2cn(-c3ccc(C(=O)O)cc3)nc2-c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is JXGHBYGXLKXDLA-VULFUBBASA-N. The full InChI is InChI=1S/C24H21BN4O4/c1-16-2-10-21(11-3-16)27-26-14-19-15-29(22-12-6-18(7-13-22)24(30)31)28-23(19)17-4-8-20(9-5-17)25(32)33/h2-15,27,32-33H,1H3,(H,30,31)/b26-14+.
What are the key properties of 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 440.27 g/mol, XLogP of 2.67, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-boronophenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 172942409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).