3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid

C33H25ClN4O3 — CID 162088719

IUPAC3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C33H25ClN4O3/c1-21-10-12-22(13-11-21)29-19-30(38(35-29)32(39)24-6-5-7-25(18-24)33(40)41)28-20-37(27-8-3-2-4-9-27)36-31(28)23-14-16-26(34)17-15-23/h2-18,20,30H,19H2,1H3,(H,40,41)
InChIKeyZDHSBOIVLJZART-UHFFFAOYSA-N
MW561.04 g/mol
LogP7.19
Rot. Bonds6

About 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid

3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid (PubChem CID 162088719) has the molecular formula C33H25ClN4O3 and a molecular weight of 561.04 g/mol. Its IUPAC name is 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
PubChem CID162088719
Molecular FormulaC33H25ClN4O3
Molecular Weight561.04 g/mol
Exact Mass560.16
IUPAC Name3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid
SMILESCc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C33H25ClN4O3/c1-21-10-12-22(13-11-21)29-19-30(38(35-29)32(39)24-6-5-7-25(18-24)33(40)41)28-20-37(27-8-3-2-4-9-27)36-31(28)23-14-16-26(34)17-15-23/h2-18,20,30H,19H2,1H3,(H,40,41)
InChIKeyZDHSBOIVLJZART-UHFFFAOYSA-N
XLogP7.19
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.04
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-({[3-(3-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 1287582
4-[4-(4-chlorophenyl)-1H-pyrazol-1-yl]benzoic acid
CID 5179232
4-({[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-4-yl]carbonyl}amino)benzoic acid
CID 2356903
US10617680, Example 225
CID 135355224
4-[4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]-3-phenylpyrazol-1-yl]benzoic acid
CID 137632055
4-[4-[(3-Chloro-2-fluorophenyl)iminomethyl]-3-naphthalen-2-ylpyrazol-1-yl]benzoic acid
CID 171354189
3-[1-(3-Chloro-2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 58156758
3-[1-(4-Chloro-2-fluorophenyl)pyrazol-3-yl]benzoic acid
CID 58156775
4-[3-[2-Chloro-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid
CID 164863179
2-chloro-5-[(4E)-4-{[1-(2,4-dichlorobenzyl)-3-phenyl-1H-pyrazol-4-yl]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl]benzoic acid
CID 5290422
4-[1-(4-carboxyphenyl)-4-[(E)-[(4-chlorophenyl)hydrazinylidene]methyl]pyrazol-3-yl]benzoic acid
CID 132183594
3-[3-(4-Chlorophenyl)pyrazol-1-yl]benzoic acid
CID 11522261

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The IUPAC name of 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid (CID 162088719) is 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid.
What is the SMILES notation for 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The canonical SMILES for 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid is Cc1ccc(C2=NN(C(=O)c3cccc(C(=O)O)c3)C(c3cn(-c4ccccc4)nc3-c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
The InChIKey is ZDHSBOIVLJZART-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN4O3/c1-21-10-12-22(13-11-21)29-19-30(38(35-29)32(39)24-6-5-7-25(18-24)33(40)41)28-20-37(27-8-3-2-4-9-27)36-31(28)23-14-16-26(34)17-15-23/h2-18,20,30H,19H2,1H3,(H,40,41).
What are the key properties of 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid?
3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid has a molecular weight of 561.04 g/mol, XLogP of 7.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid is sourced from PubChem (CID 162088719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).