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

C24H20BClN4O4 — CID 172960514

IUPAC4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-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)cc1Cl
InChIInChI=1S/C24H20BClN4O4/c1-15-2-9-20(12-22(15)26)28-27-13-18-14-30(21-10-5-17(6-11-21)24(31)32)29-23(18)16-3-7-19(8-4-16)25(33)34/h2-14,28,33-34H,1H3,(H,31,32)/b27-13+
InChIKeyISQKCHHLOAMENR-UVHMKAGCSA-N
MW474.71 g/mol
LogP3.33
Rot. Bonds7

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

4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (PubChem CID 172960514) has the molecular formula C24H20BClN4O4 and a molecular weight of 474.71 g/mol. Its IUPAC name is 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
PubChem CID172960514
Molecular FormulaC24H20BClN4O4
Molecular Weight474.71 g/mol
Exact Mass474.13
IUPAC Name4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-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)cc1Cl
InChIInChI=1S/C24H20BClN4O4/c1-15-2-9-20(12-22(15)26)28-27-13-18-14-30(21-10-5-17(6-11-21)24(31)32)29-23(18)16-3-7-19(8-4-16)25(33)34/h2-14,28,33-34H,1H3,(H,31,32)/b27-13+
InChIKeyISQKCHHLOAMENR-UVHMKAGCSA-N
XLogP3.33
TPSA119.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.71
LogP ≤ 53.33
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)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172942409
4-[3-(4-boronophenyl)-4-[(E)-[(2-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 172960515
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
4-[1-(4-carboxyphenyl)-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 164517437
4-[3-(3-fluorophenyl)-4-[(E)-[(4-nitrophenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid
CID 171349842
4-chloro-N-[(E)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6872953
3-[4-[(Z)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]propanenitrile
CID 9069321
methyl N-[(Z)-[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]carbamate
CID 9075461
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 6024301
4-[4-[(E)-hydrazinylidenemethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
CID 177464777
4-chloro-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylideneamino]benzamide
CID 2222769

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The IUPAC name of 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid (CID 172960514) is 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-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)cc1Cl.
What is the InChIKey of 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
The InChIKey is ISQKCHHLOAMENR-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H20BClN4O4/c1-15-2-9-20(12-22(15)26)28-27-13-18-14-30(21-10-5-17(6-11-21)24(31)32)29-23(18)16-3-7-19(8-4-16)25(33)34/h2-14,28,33-34H,1H3,(H,31,32)/b27-13+.
What are the key properties of 4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid?
4-[3-(4-boronophenyl)-4-[(E)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid has a molecular weight of 474.71 g/mol, XLogP of 3.33, 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)-[(3-chloro-4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 172960514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).