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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid

C103H85N13O17 — CID 158871554

IUPAC3-[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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid
SMILESCCOc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCOc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1coc(C)c1-n1cc(-c2cccc(C(=O)O)c2)cn1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)cc1.O=C(O)c1ccc(-c2cnn(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)c1
InChIInChI=1S/2C18H14N2O3.2C18H16N2O3.C16H14N2O3.C15H11N3O2/c21-18(22)14-3-1-12(2-4-14)15-10-19-20(11-15)16-6-5-13-7-8-23-17(13)9-16;21-18(22)14-3-1-2-13(8-14)15-10-19-20(11-15)16-5-4-12-6-7-23-17(12)9-16;1-2-23-17-9-7-16(8-10-17)20-12-15(11-19-20)13-3-5-14(6-4-13)18(21)22;1-2-23-17-8-6-16(7-9-17)20-12-15(11-19-20)13-4-3-5-14(10-13)18(21)22;1-10-9-21-11(2)15(10)18-8-14(7-17-18)12-4-3-5-13(6-12)16(19)20;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h1-6,9-11H,7-8H2,(H,21,22);1-5,8-11H,6-7H2,(H,21,22);2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);1-10H,(H,19,20)
InChIKeyJBXGZAQOOLQHIT-UHFFFAOYSA-N
MW1776.89 g/mol
LogP19.70
Rot. Bonds22

About 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid (PubChem CID 158871554) has the molecular formula C103H85N13O17 and a molecular weight of 1776.89 g/mol. Its IUPAC name is 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-[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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid
PubChem CID158871554
Molecular FormulaC103H85N13O17
Molecular Weight1776.89 g/mol
Exact Mass1775.62
IUPAC Name3-[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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid
SMILESCCOc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCOc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1coc(C)c1-n1cc(-c2cccc(C(=O)O)c2)cn1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)cc1.O=C(O)c1ccc(-c2cnn(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)c1
InChIInChI=1S/2C18H14N2O3.2C18H16N2O3.C16H14N2O3.C15H11N3O2/c21-18(22)14-3-1-12(2-4-14)15-10-19-20(11-15)16-6-5-13-7-8-23-17(13)9-16;21-18(22)14-3-1-2-13(8-14)15-10-19-20(11-15)16-5-4-12-6-7-23-17(12)9-16;1-2-23-17-9-7-16(8-10-17)20-12-15(11-19-20)13-3-5-14(6-4-13)18(21)22;1-2-23-17-8-6-16(7-9-17)20-12-15(11-19-20)13-4-3-5-14(10-13)18(21)22;1-10-9-21-11(2)15(10)18-8-14(7-17-18)12-4-3-5-13(6-12)16(19)20;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h1-6,9-11H,7-8H2,(H,21,22);1-5,8-11H,6-7H2,(H,21,22);2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);1-10H,(H,19,20)
InChIKeyJBXGZAQOOLQHIT-UHFFFAOYSA-N
XLogP19.70
TPSA393.67 Ų
H-Bond Donors6
H-Bond Acceptors24
Rotatable Bonds22
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001776.89
LogP ≤ 519.70
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1024

Analyze 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid with MolForge

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Related Compounds

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-[5-(1,1-Difluoroethyl)-2-pyridinyl]pyrazol-4-yl]benzoic acid;3-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(3-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-propan-2-yloxyphenyl)pyrazol-4-yl]benzoic acid;3-[1-(4-pyrrol-1-ylphenyl)pyrazol-4-yl]benzoic acid
CID 159488460
3-[1-(2,4-Dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;3-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid
CID 161059165
4-[1-[4-(Dimethylamino)phenyl]pyrazol-4-yl]benzoic acid;3-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;4-[1-[4-(1-fluoroethoxy)phenyl]pyrazol-4-yl]benzoic acid;3-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid;3-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid;4-(1-pyridin-3-ylpyrazol-4-yl)benzoic acid
CID 161851121
3-(1-Dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenyl-6-[4-[1-[3-[6-(5-pyrazol-1-ylpyrazol-1-yl)dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]carbazole
CID 163809124
3-[4-[1-[3-[9b-methyl-6-(5-pyrazol-1-ylpyrazol-1-yl)-4aH-dibenzofuran-2-yl]phenyl]pyrazol-3-yl]furan-3-yl]-6-(1-dibenzofuran-2-yl-5-pyrrol-1-ylpyrazol-4-yl)-9-phenylcarbazole
CID 163903752

Frequently Asked Questions

What is the IUPAC name of 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid?
The IUPAC name of 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid (CID 158871554) is 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid.
What is the SMILES notation for 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid?
The canonical SMILES for 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid is CCOc1ccc(-n2cc(-c3ccc(C(=O)O)cc3)cn2)cc1.CCOc1ccc(-n2cc(-c3cccc(C(=O)O)c3)cn2)cc1.Cc1coc(C)c1-n1cc(-c2cccc(C(=O)O)c2)cn1.O=C(O)c1ccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)cc1.O=C(O)c1ccc(-c2cnn(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccc4c(c3)OCC4)c2)c1.
What is the InChIKey of 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid?
The InChIKey is JBXGZAQOOLQHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14N2O3.2C18H16N2O3.C16H14N2O3.C15H11N3O2/c21-18(22)14-3-1-12(2-4-14)15-10-19-20(11-15)16-6-5-13-7-8-23-17(13)9-16;21-18(22)14-3-1-2-13(8-14)15-10-19-20(11-15)16-5-4-12-6-7-23-17(12)9-16;1-2-23-17-9-7-16(8-10-17)20-12-15(11-19-20)13-3-5-14(6-4-13)18(21)22;1-2-23-17-8-6-16(7-9-17)20-12-15(11-19-20)13-4-3-5-14(10-13)18(21)22;1-10-9-21-11(2)15(10)18-8-14(7-17-18)12-4-3-5-13(6-12)16(19)20;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h1-6,9-11H,7-8H2,(H,21,22);1-5,8-11H,6-7H2,(H,21,22);2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);1-10H,(H,19,20).
What are the key properties of 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid has a molecular weight of 1776.89 g/mol, XLogP of 19.70, 22 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(2,4-dimethylfuran-3-yl)pyrazol-4-yl]benzoic acid;3-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-[1-(4-ethoxyphenyl)pyrazol-4-yl]benzoic acid;4-(1-pyridin-2-ylpyrazol-4-yl)benzoic acid is sourced from PubChem (CID 158871554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).