3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid

C104H81Cl3F4N12O12 — CID 157226152

IUPAC3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1Cl
InChIInChI=1S/2C18H14F2N2O2.3C17H13ClN2O2.C17H14N2O2/c1-18(19,20)15-6-8-16(9-7-15)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)15-5-7-16(8-6-15)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;2*1-11-2-7-15(8-16(11)18)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-15(8-16(11)18)20-10-14(9-19-20)12-3-2-4-13(7-12)17(21)22;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21/h2*2-11H,1H3,(H,23,24);3*2-10H,1H3,(H,21,22);2-11H,1H3,(H,20,21)
InChIKeyATODGOZTOOHMFQ-UHFFFAOYSA-N
MW1873.21 g/mol
LogP24.84
Rot. Bonds20

About 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid

3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid (PubChem CID 157226152) has the molecular formula C104H81Cl3F4N12O12 and a molecular weight of 1873.21 g/mol. Its IUPAC name is 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid
PubChem CID157226152
Molecular FormulaC104H81Cl3F4N12O12
Molecular Weight1873.21 g/mol
Exact Mass1870.51
IUPAC Name3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid
SMILESCC(F)(F)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1Cl
InChIInChI=1S/2C18H14F2N2O2.3C17H13ClN2O2.C17H14N2O2/c1-18(19,20)15-6-8-16(9-7-15)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)15-5-7-16(8-6-15)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;2*1-11-2-7-15(8-16(11)18)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-15(8-16(11)18)20-10-14(9-19-20)12-3-2-4-13(7-12)17(21)22;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21/h2*2-11H,1H3,(H,23,24);3*2-10H,1H3,(H,21,22);2-11H,1H3,(H,20,21)
InChIKeyATODGOZTOOHMFQ-UHFFFAOYSA-N
XLogP24.84
TPSA330.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001873.21
LogP ≤ 524.84
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid with MolForge

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Related Compounds

Sodium;2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoic acid;methyl 2-chloro-5-[1-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]pyrazol-4-yl]benzoate;hydroxide
CID 157995804
3-[1-(4-Ethylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-5-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-[4-methyl-3-(trifluoromethyl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(4-pyrazol-1-ylphenyl)pyrazol-3-yl]benzoic acid
CID 158883075
3-[1-(4-Tert-butylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 161666194
4-[4-[(E)-[(2-fluorophenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid;bis(4-[3-(3-methylphenyl)-4-[(E)-[(4-methylphenyl)hydrazinylidene]methyl]pyrazol-1-yl]benzoic acid)
CID 172939379
4-[1-(4-Tert-butylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 157327510
2-Chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;4-chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;4-fluoro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-methyl-3-[3-(2-methyl-4-pyridinyl)-1-phenylpyrazol-4-yl]benzoic acid;4-methyl-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157450781
3-Chloro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-fluoro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-fluoro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157532784
Bis(3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-ylphenyl)pyrazol-4-yl]benzoic acid
CID 157546855
2-Chloro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-chloro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;2-fluoro-3-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-fluoro-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid;3-methyl-5-(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)benzoic acid
CID 157971127
1-[3-[3-[1-Benzyl-3-(4-methylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone;3-[3-[1,3-bis(4-methylphenyl)pyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]benzoic acid;1-[3-[3-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-5-(4-methylphenyl)-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone;bis(1-[3-[5-(4-methylphenyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]-3,4-dihydropyrazole-2-carbonyl]phenyl]ethanone)
CID 158243596
2-Chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid
CID 159775222
3-[1-(2-Fluoro-4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(2-fluoro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid);bis(4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid)
CID 159817337

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid?
The IUPAC name of 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid (CID 157226152) is 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid is CC(F)(F)c1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)c1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1Cl.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1Cl.
What is the InChIKey of 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid?
The InChIKey is ATODGOZTOOHMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F2N2O2.3C17H13ClN2O2.C17H14N2O2/c1-18(19,20)15-6-8-16(9-7-15)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)15-5-7-16(8-6-15)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;2*1-11-2-7-15(8-16(11)18)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-15(8-16(11)18)20-10-14(9-19-20)12-3-2-4-13(7-12)17(21)22;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21/h2*2-11H,1H3,(H,23,24);3*2-10H,1H3,(H,21,22);2-11H,1H3,(H,20,21).
What are the key properties of 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid?
3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid has a molecular weight of 1873.21 g/mol, XLogP of 24.84, 20 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid;bis(4-[1-(3-chloro-4-methylphenyl)pyrazol-4-yl]benzoic acid);3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid is sourced from PubChem (CID 157226152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).