3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid

C86H67F5N10O13 — CID 161056552

IUPAC3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)Oc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.COc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-n2ccc(-c3ccccc3F)n2)c1
InChIInChI=1S/2C18H14F2N2O3.C17H14N2O3.C17H14N2O2.C16H11FN2O2/c1-18(19,20)25-16-8-6-15(7-9-16)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)25-16-7-5-15(6-8-16)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;1-22-16-4-2-3-15(9-16)19-11-14(10-18-19)12-5-7-13(8-6-12)17(20)21;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21;17-14-7-2-1-6-13(14)15-8-9-19(18-15)12-5-3-4-11(10-12)16(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);2-11H,1H3,(H,20,21);1-10H,(H,20,21)
InChIKeyUCVGYGDQBOGDQS-UHFFFAOYSA-N
MW1543.53 g/mol
LogP18.63
Rot. Bonds20

About 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid

3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 161056552) has the molecular formula C86H67F5N10O13 and a molecular weight of 1543.53 g/mol. Its IUPAC name is 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
PubChem CID161056552
Molecular FormulaC86H67F5N10O13
Molecular Weight1543.53 g/mol
Exact Mass1542.48
IUPAC Name3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)Oc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.COc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-n2ccc(-c3ccccc3F)n2)c1
InChIInChI=1S/2C18H14F2N2O3.C17H14N2O3.C17H14N2O2.C16H11FN2O2/c1-18(19,20)25-16-8-6-15(7-9-16)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)25-16-7-5-15(6-8-16)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;1-22-16-4-2-3-15(9-16)19-11-14(10-18-19)12-5-7-13(8-6-12)17(20)21;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21;17-14-7-2-1-6-13(14)15-8-9-19(18-15)12-5-3-4-11(10-12)16(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);2-11H,1H3,(H,20,21);1-10H,(H,20,21)
InChIKeyUCVGYGDQBOGDQS-UHFFFAOYSA-N
XLogP18.63
TPSA303.29 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001543.53
LogP ≤ 518.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[1-(2,3-Dihydro-1,4-benzodioxin-6-yl)pyrrol-3-yl]benzoic acid;4-[1-(3-fluoro-5-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(2-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[4-(trifluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid
CID 157067494
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(4-fluorophenyl)indazole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 157275312
6-(5-cyclopropyl-2-methylindazol-3-yl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-(2,5-dimethylindazol-3-yl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-(2,6-dimethylindazol-3-yl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-(5-methoxy-2-methylindazol-3-yl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-(6-methoxy-2-methylindazol-3-yl)-5H-cyclopenta[b]pyridine-4-carboxylic acid;6-[2-methyl-5-(trifluoromethoxy)indazol-3-yl]-5H-cyclopenta[b]pyridine-4-carboxylic acid
CID 157363888
N-[3-(3,3-dimethylbutyl)-4-methoxy-5-(trifluoromethyl)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;N-[3-(3,3-dimethylbutyl)-5-(trifluoromethoxy)phenyl]-3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(3-methylbutyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-N-[4-methoxy-3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-(3-methylbutyl)-5-(trifluoromethoxy)phenyl]benzamide
CID 157474222
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-[3-(1,1-Difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[3-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-[3-(4-methoxyphenyl)pyrazol-1-yl]benzoic acid;4-(3-phenylpyrazol-1-yl)benzoic acid
CID 157703343
3-[1-[5-(1,1-Difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid
CID 157964946
3-[1-[4-(1,1-Difluoroethoxy)phenyl]pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1-difluoroethyl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid;3-[1-(3-fluoro-4-methylphenyl)pyrazol-3-yl]benzonitrile;methyl 3-[3-(3-cyanophenyl)pyrazol-1-yl]benzoate;3-(1-phenylpyrazol-3-yl)benzoic acid
CID 157974781
3-[1-(4-Tert-butylphenyl)pyrrol-3-yl]benzoic acid;4-[1-[3-(1,1-difluoroethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-[4-(difluoromethoxy)phenyl]pyrrol-3-yl]benzoic acid;4-[1-(4-methoxycarbonylphenyl)pyrrol-3-yl]benzoic acid
CID 158053128
3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methylbenzoic acid;3-[4-(1,5-dimethylpyrazol-4-yl)triazol-1-yl]-4-methyl-N-[3-prop-2-enoxy-5-(trifluoromethyl)phenyl]benzamide;methane;3-prop-2-enoxy-5-(trifluoromethyl)aniline
CID 158079171
3-[1-(2-Fluoro-3-methylphenyl)pyrazol-3-yl]benzoic acid;bis(3-[1-(2-fluoro-4-methylphenyl)pyrazol-3-yl]benzoic acid);3-[1-[4-(furan-2-yl)phenyl]pyrazol-3-yl]benzoic acid;3-[1-(2-methylsulfanylphenyl)pyrazol-3-yl]benzoic acid;3-[1-[4-(1,1,2-trifluoropropoxy)phenyl]pyrazol-3-yl]benzoic acid
CID 158365011
3-[4-[3-(1,1-Difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;4-[4-[3-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[4-(3-methoxyphenyl)pyrazol-1-yl]benzoic acid;3-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid;bis(4-[4-(3-methylphenyl)pyrazol-1-yl]benzoic acid)
CID 158481758

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid (CID 161056552) is 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid is CC(F)(F)Oc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CC(F)(F)Oc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.COc1cccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)c1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.O=C(O)c1cccc(-n2ccc(-c3ccccc3F)n2)c1.
What is the InChIKey of 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is UCVGYGDQBOGDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F2N2O3.C17H14N2O3.C17H14N2O2.C16H11FN2O2/c1-18(19,20)25-16-8-6-15(7-9-16)22-11-14(10-21-22)12-2-4-13(5-3-12)17(23)24;1-18(19,20)25-16-7-5-15(6-8-16)22-11-14(10-21-22)12-3-2-4-13(9-12)17(23)24;1-22-16-4-2-3-15(9-16)19-11-14(10-18-19)12-5-7-13(8-6-12)17(20)21;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21;17-14-7-2-1-6-13(14)15-8-9-19(18-15)12-5-3-4-11(10-12)16(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);2-11H,1H3,(H,20,21);1-10H,(H,20,21).
What are the key properties of 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid?
3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 1543.53 g/mol, XLogP of 18.63, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1,1-difluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-[3-(2-fluorophenyl)pyrazol-1-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrazol-4-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 161056552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).