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)

C102H82F2N12O12 — CID 159817337

IUPAC3-[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)
SMILESCc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1
InChIInChI=1S/2C17H13FN2O2.4C17H14N2O2/c1-11-2-7-16(15(18)8-11)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-16(15(18)7-11)20-10-14(9-19-20)12-3-2-4-13(8-12)17(21)22;2*1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;2*1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h2*2-10H,1H3,(H,21,22);4*2-11H,1H3,(H,20,21)
InChIKeyNLTXSXZANIPUSY-UHFFFAOYSA-N
MW1705.85 g/mol
LogP21.55
Rot. Bonds18

About 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)

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) (PubChem CID 159817337) has the molecular formula C102H82F2N12O12 and a molecular weight of 1705.85 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID159817337
Molecular FormulaC102H82F2N12O12
Molecular Weight1705.85 g/mol
Exact Mass1704.61
IUPAC Name3-[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)
SMILESCc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1
InChIInChI=1S/2C17H13FN2O2.4C17H14N2O2/c1-11-2-7-16(15(18)8-11)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-16(15(18)7-11)20-10-14(9-19-20)12-3-2-4-13(8-12)17(21)22;2*1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;2*1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h2*2-10H,1H3,(H,21,22);4*2-11H,1H3,(H,20,21)
InChIKeyNLTXSXZANIPUSY-UHFFFAOYSA-N
XLogP21.55
TPSA330.72 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001705.85
LogP ≤ 521.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 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) with MolForge

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Related Compounds

3-[1-(4-Ethylphenyl)pyrrol-3-yl]benzoic acid;methyl 3-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoate;4-[1-(4-propan-2-ylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]benzoic acid
CID 157180540
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
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 157552402
4-[4-[3-(1,1-Difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[4-(3-phenoxyphenyl)pyrazol-1-yl]benzoic acid;4-[4-(3-phenoxyphenyl)pyrazol-1-yl]benzoic acid
CID 157693493
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
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)-3a,7a-dihydroindazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 159198961
3-[1-[3-(Difluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;4-[1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]benzoic acid
CID 159554481
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3,4-difluorophenyl)-3-methylindole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 159791665
1-(2,4-Difluorophenyl)indole-5-carboxylic acid;1-phenylindazole-5-carboxylic acid;1-[2-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[3-(trifluoromethyl)phenyl]indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indole-5-carboxylic acid
CID 160360003
3-[4-(1,5-Dimethylpyrazol-4-yl)triazol-1-yl]-4-methylaniline;2-[3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylphenyl]-1-[4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)phenyl]ethanone;4-(3-pyrrolidin-1-ylpropyl)-3-(trifluoromethyl)benzoic acid
CID 160424106
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[2-(4-fluorophenyl)ethyl]indazole-5-carboxylic acid;1-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-6-carboxylic acid;2-[(4-methylphenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[3-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 161380756
1-[2-(4-Fluorophenyl)ethyl]indazole-5-carboxylic acid;2-[(4-fluorophenyl)methyl]indazole-5-carboxylic acid;1-(1-phenylethyl)indazole-5-carboxylic acid;2-(1-phenylethyl)indazole-5-carboxylic acid;1-[[3-(trifluoromethyl)phenyl]methyl]-3a,7a-dihydroindazole-5-carboxylic acid;1-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[2-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid;2-[[4-(trifluoromethyl)phenyl]methyl]indazole-5-carboxylic acid
CID 161444417

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c(F)c1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.
What is the InChIKey of 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)?
The InChIKey is NLTXSXZANIPUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13FN2O2.4C17H14N2O2/c1-11-2-7-16(15(18)8-11)20-10-14(9-19-20)12-3-5-13(6-4-12)17(21)22;1-11-5-6-16(15(18)7-11)20-10-14(9-19-20)12-3-2-4-13(8-12)17(21)22;2*1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;2*1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h2*2-10H,1H3,(H,21,22);4*2-11H,1H3,(H,20,21).
What are the key properties of 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)?
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) has a molecular weight of 1705.85 g/mol, XLogP of 21.55, 18 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 159817337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).