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

C82H68N12O13 — CID 161059165

IUPAC3-[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
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(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccccn3)c2)c1
InChIInChI=1S/2C18H16N2O3.C16H14N2O3.2C15H11N3O2/c1-2-23-17-9-7-16(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)12-5-3-4-11(8-12)13-9-17-18(10-13)14-6-1-2-7-16-14;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);2*1-10H,(H,19,20)
InChIKeyUDDXXFFIOPCLFD-UHFFFAOYSA-N
MW1429.52 g/mol
LogP15.98
Rot. Bonds19

About 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

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 (PubChem CID 161059165) has the molecular formula C82H68N12O13 and a molecular weight of 1429.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID161059165
Molecular FormulaC82H68N12O13
Molecular Weight1429.52 g/mol
Exact Mass1428.50
IUPAC Name3-[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
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(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccccn3)c2)c1
InChIInChI=1S/2C18H16N2O3.C16H14N2O3.2C15H11N3O2/c1-2-23-17-9-7-16(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)12-5-3-4-11(8-12)13-9-17-18(10-13)14-6-1-2-7-16-14;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);2*1-10H,(H,19,20)
InChIKeyUDDXXFFIOPCLFD-UHFFFAOYSA-N
XLogP15.98
TPSA332.98 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001429.52
LogP ≤ 515.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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(-c3ccccn3)c2)cc1.O=C(O)c1cccc(-c2cnn(-c3ccccn3)c2)c1.
What is the InChIKey of 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?
The InChIKey is UDDXXFFIOPCLFD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16N2O3.C16H14N2O3.2C15H11N3O2/c1-2-23-17-9-7-16(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)12-5-3-4-11(8-12)13-9-17-18(10-13)14-6-1-2-7-16-14;19-15(20)12-6-4-11(5-7-12)13-9-17-18(10-13)14-3-1-2-8-16-14/h2*3-12H,2H2,1H3,(H,21,22);3-9H,1-2H3,(H,19,20);2*1-10H,(H,19,20).
What are the key properties of 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?
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 has a molecular weight of 1429.52 g/mol, XLogP of 15.98, 19 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161059165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).