3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid

C108H91F4N13O13 — CID 159824548

IUPAC3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1cccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-n2ccc(-c3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C21H21N3O2.C18H14F2N2O3.C18H14F2N2O2.3C17H14N2O2/c25-21(26)17-5-4-6-19(15-17)24-14-11-20(22-24)16-7-9-18(10-8-16)23-12-2-1-3-13-23;1-18(19,20)25-15-7-5-12(6-8-15)16-9-10-22(21-16)14-4-2-3-13(11-14)17(23)24;1-18(19,20)14-7-5-12(6-8-14)16-9-10-22(21-16)15-4-2-3-13(11-15)17(23)24;1-12-4-2-5-13(10-12)16-8-9-19(18-16)15-7-3-6-14(11-15)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;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21/h4-11,14-15H,1-3,12-13H2,(H,25,26);2-11H,1H3,(H,23,24);2-11H,1H3,(H,23,24);3*2-11H,1H3,(H,20,21)
InChIKeyNMQXDPMSAAZQGT-UHFFFAOYSA-N
MW1854.99 g/mol
LogP23.44
Rot. Bonds22

About 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid

3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid (PubChem CID 159824548) has the molecular formula C108H91F4N13O13 and a molecular weight of 1854.99 g/mol. Its IUPAC name is 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid
PubChem CID159824548
Molecular FormulaC108H91F4N13O13
Molecular Weight1854.99 g/mol
Exact Mass1853.68
IUPAC Name3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid
SMILESCC(F)(F)Oc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1cccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-n2ccc(-c3ccc(N4CCCCC4)cc3)n2)c1
InChIInChI=1S/C21H21N3O2.C18H14F2N2O3.C18H14F2N2O2.3C17H14N2O2/c25-21(26)17-5-4-6-19(15-17)24-14-11-20(22-24)16-7-9-18(10-8-16)23-12-2-1-3-13-23;1-18(19,20)25-15-7-5-12(6-8-15)16-9-10-22(21-16)14-4-2-3-13(11-14)17(23)24;1-18(19,20)14-7-5-12(6-8-14)16-9-10-22(21-16)15-4-2-3-13(11-15)17(23)24;1-12-4-2-5-13(10-12)16-8-9-19(18-16)15-7-3-6-14(11-15)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;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21/h4-11,14-15H,1-3,12-13H2,(H,25,26);2-11H,1H3,(H,23,24);2-11H,1H3,(H,23,24);3*2-11H,1H3,(H,20,21)
InChIKeyNMQXDPMSAAZQGT-UHFFFAOYSA-N
XLogP23.44
TPSA343.19 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds22
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001854.99
LogP ≤ 523.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid?
The IUPAC name of 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid (CID 159824548) is 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid?
The canonical SMILES for 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid is CC(F)(F)Oc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.CC(F)(F)c1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)cc1.Cc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1cccc(-c2ccn(-c3cccc(C(=O)O)c3)n2)c1.O=C(O)c1cccc(-n2ccc(-c3ccc(N4CCCCC4)cc3)n2)c1.
What is the InChIKey of 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid?
The InChIKey is NMQXDPMSAAZQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2.C18H14F2N2O3.C18H14F2N2O2.3C17H14N2O2/c25-21(26)17-5-4-6-19(15-17)24-14-11-20(22-24)16-7-9-18(10-8-16)23-12-2-1-3-13-23;1-18(19,20)25-15-7-5-12(6-8-15)16-9-10-22(21-16)14-4-2-3-13(11-14)17(23)24;1-18(19,20)14-7-5-12(6-8-14)16-9-10-22(21-16)15-4-2-3-13(11-15)17(23)24;1-12-4-2-5-13(10-12)16-8-9-19(18-16)15-7-3-6-14(11-15)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;1-12-5-7-13(8-6-12)16-9-10-19(18-16)15-4-2-3-14(11-15)17(20)21/h4-11,14-15H,1-3,12-13H2,(H,25,26);2-11H,1H3,(H,23,24);2-11H,1H3,(H,23,24);3*2-11H,1H3,(H,20,21).
What are the key properties of 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid?
3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid has a molecular weight of 1854.99 g/mol, XLogP of 23.44, 22 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]benzoic acid;3-[3-[4-(1,1-difluoroethyl)phenyl]pyrazol-1-yl]benzoic acid;3-[1-(4-methylphenyl)pyrazol-4-yl]benzoic acid;3-[3-(3-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-methylphenyl)pyrazol-1-yl]benzoic acid;3-[3-(4-piperidin-1-ylphenyl)pyrazol-1-yl]benzoic acid is sourced from PubChem (CID 159824548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).