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

C85H65F5N10O13 — CID 159554481

IUPAC3-[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
SMILESCOc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.O=C(O)c1ccc(-c2cnn(-c3cccc(OC(F)(F)F)c3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3cccc(OC(F)F)c3)c2)c1
InChIInChI=1S/C17H11F3N2O3.C17H12F2N2O3.C17H14N2O3.2C17H14N2O2/c18-17(19,20)25-15-3-1-2-14(8-15)22-10-13(9-21-22)11-4-6-12(7-5-11)16(23)24;18-17(19)24-15-6-2-5-14(8-15)21-10-13(9-20-21)11-3-1-4-12(7-11)16(22)23;1-22-16-7-3-6-15(9-16)19-11-14(10-18-19)12-4-2-5-13(8-12)17(20)21;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h1-10H,(H,23,24);1-10,17H,(H,22,23);2-11H,1H3,(H,20,21);2*2-11H,1H3,(H,20,21)
InChIKeyMFUUXXWIONVRHF-UHFFFAOYSA-N
MW1529.50 g/mol
LogP18.31
Rot. Bonds19

About 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

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 (PubChem CID 159554481) has the molecular formula C85H65F5N10O13 and a molecular weight of 1529.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID159554481
Molecular FormulaC85H65F5N10O13
Molecular Weight1529.50 g/mol
Exact Mass1528.47
IUPAC Name3-[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
SMILESCOc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.O=C(O)c1ccc(-c2cnn(-c3cccc(OC(F)(F)F)c3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3cccc(OC(F)F)c3)c2)c1
InChIInChI=1S/C17H11F3N2O3.C17H12F2N2O3.C17H14N2O3.2C17H14N2O2/c18-17(19,20)25-15-3-1-2-14(8-15)22-10-13(9-21-22)11-4-6-12(7-5-11)16(23)24;18-17(19)24-15-6-2-5-14(8-15)21-10-13(9-20-21)11-3-1-4-12(7-11)16(22)23;1-22-16-7-3-6-15(9-16)19-11-14(10-18-19)12-4-2-5-13(8-12)17(20)21;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h1-10H,(H,23,24);1-10,17H,(H,22,23);2-11H,1H3,(H,20,21);2*2-11H,1H3,(H,20,21)
InChIKeyMFUUXXWIONVRHF-UHFFFAOYSA-N
XLogP18.31
TPSA303.29 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001529.50
LogP ≤ 518.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Analyze 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 with MolForge

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Related Compounds

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
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-3-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 157454685
1-(3,4-Difluorophenyl)indazole-5-carboxylic acid;1-(3-fluorophenyl)indazole-5-carboxylic acid;1-(2-methoxy-4-pyridinyl)indole-5-carboxylic acid;1-(6-methoxy-3-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-3-pyridinyl)indole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 157686472
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-[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
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-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrazol-4-yl]benzoic acid;4-[1-(2,3-dihydro-1,4-benzodioxin-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-ylphenyl)pyrazol-4-yl]benzoic acid
CID 158682090
3-[1-[3-(1,1-Difluoroethyl)phenyl]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;3-[1-(2,3-dihydro-1-benzofuran-6-yl)pyrazol-4-yl]benzoic acid;3-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]benzoic acid
CID 158743162

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)c1.Cc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.O=C(O)c1ccc(-c2cnn(-c3cccc(OC(F)(F)F)c3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3cccc(OC(F)F)c3)c2)c1.
What is the InChIKey of 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?
The InChIKey is MFUUXXWIONVRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3.C17H12F2N2O3.C17H14N2O3.2C17H14N2O2/c18-17(19,20)25-15-3-1-2-14(8-15)22-10-13(9-21-22)11-4-6-12(7-5-11)16(23)24;18-17(19)24-15-6-2-5-14(8-15)21-10-13(9-20-21)11-3-1-4-12(7-11)16(22)23;1-22-16-7-3-6-15(9-16)19-11-14(10-18-19)12-4-2-5-13(8-12)17(20)21;1-12-2-8-16(9-3-12)19-11-15(10-18-19)13-4-6-14(7-5-13)17(20)21;1-12-5-7-16(8-6-12)19-11-15(10-18-19)13-3-2-4-14(9-13)17(20)21/h1-10H,(H,23,24);1-10,17H,(H,22,23);2-11H,1H3,(H,20,21);2*2-11H,1H3,(H,20,21).
What are the key properties of 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?
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 has a molecular weight of 1529.50 g/mol, XLogP of 18.31, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159554481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).