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)

C104H84F4N12O15 — CID 158481758

IUPAC3-[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)
SMILESCC(F)(F)Oc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)(F)Oc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.COc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/2C18H14F2N2O3.C17H14N2O3.3C17H14N2O2/c1-18(19,20)25-16-7-3-4-12(9-16)14-10-21-22(11-14)15-6-2-5-13(8-15)17(23)24;1-18(19,20)25-16-4-2-3-13(9-16)14-10-21-22(11-14)15-7-5-12(6-8-15)17(23)24;1-22-16-7-3-4-12(9-16)14-10-18-19(11-14)15-6-2-5-13(8-15)17(20)21;1-12-4-2-5-13(8-12)15-10-18-19(11-15)16-7-3-6-14(9-16)17(20)21;2*1-12-3-2-4-14(9-12)15-10-18-19(11-15)16-7-5-13(6-8-16)17(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);3*2-11H,1H3,(H,20,21)
InChIKeyHHPHGNQXVKORKX-UHFFFAOYSA-N
MW1817.88 g/mol
LogP22.34
Rot. Bonds23

About 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)

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) (PubChem CID 158481758) has the molecular formula C104H84F4N12O15 and a molecular weight of 1817.88 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name3-[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)
PubChem CID158481758
Molecular FormulaC104H84F4N12O15
Molecular Weight1817.88 g/mol
Exact Mass1816.61
IUPAC Name3-[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)
SMILESCC(F)(F)Oc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)(F)Oc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.COc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/2C18H14F2N2O3.C17H14N2O3.3C17H14N2O2/c1-18(19,20)25-16-7-3-4-12(9-16)14-10-21-22(11-14)15-6-2-5-13(8-15)17(23)24;1-18(19,20)25-16-4-2-3-13(9-16)14-10-21-22(11-14)15-7-5-12(6-8-15)17(23)24;1-22-16-7-3-4-12(9-16)14-10-18-19(11-14)15-6-2-5-13(8-15)17(20)21;1-12-4-2-5-13(8-12)15-10-18-19(11-15)16-7-3-6-14(9-16)17(20)21;2*1-12-3-2-4-14(9-12)15-10-18-19(11-15)16-7-5-13(6-8-16)17(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);3*2-11H,1H3,(H,20,21)
InChIKeyHHPHGNQXVKORKX-UHFFFAOYSA-N
XLogP22.34
TPSA358.41 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds23
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001817.88
LogP ≤ 522.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 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) 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
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
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-fluoro-6-(trifluoromethyl)phenyl]-2-oxoacetic acid;2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyrazol-1-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyrazol-1-yl-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyrazol-1-yl-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-pyrazol-1-yl-6-(trifluoromethyl)phenyl]-2-oxoacetate
CID 157823163
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
methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-hydroxyacetate;bis(methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetate);methyl 2-[2-(3,4-dihydro-2H-chromen-6-yl)-3-(3-methylpyrazol-1-yl)-6-(trifluoromethyl)phenyl]-2-oxoacetate
CID 158159676
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
Carbon dioxide;4-[2-oxo-8-[[1-phenyl-3-(2,4,5-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;4-[2-oxo-8-[[1-propan-2-yl-3-(2,3,4-trifluorophenyl)pyrazol-4-yl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]benzoic acid;3-phenyl-8-[[5-(trifluoromethoxy)-2-(2,3,4-trifluorophenyl)phenyl]methyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 158448765
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
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-(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)indazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]indazole-5-carboxylic acid
CID 158912201

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(F)(F)Oc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.CC(F)(F)Oc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.COc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3ccc(C(=O)O)cc3)c2)c1.Cc1cccc(-c2cnn(-c3cccc(C(=O)O)c3)c2)c1.
What is the InChIKey of 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)?
The InChIKey is HHPHGNQXVKORKX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14F2N2O3.C17H14N2O3.3C17H14N2O2/c1-18(19,20)25-16-7-3-4-12(9-16)14-10-21-22(11-14)15-6-2-5-13(8-15)17(23)24;1-18(19,20)25-16-4-2-3-13(9-16)14-10-21-22(11-14)15-7-5-12(6-8-15)17(23)24;1-22-16-7-3-4-12(9-16)14-10-18-19(11-14)15-6-2-5-13(8-15)17(20)21;1-12-4-2-5-13(8-12)15-10-18-19(11-15)16-7-3-6-14(9-16)17(20)21;2*1-12-3-2-4-14(9-12)15-10-18-19(11-15)16-7-5-13(6-8-16)17(20)21/h2*2-11H,1H3,(H,23,24);2-11H,1H3,(H,20,21);3*2-11H,1H3,(H,20,21).
What are the key properties of 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)?
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) has a molecular weight of 1817.88 g/mol, XLogP of 22.34, 23 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158481758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).