2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid

C25H20FN3O5 — CID 118568860

IUPAC2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O5/c1-33-21-8-5-9-22(34-2)23(21)20-14-19(28-29(20)16-12-10-15(26)11-13-16)24(30)27-18-7-4-3-6-17(18)25(31)32/h3-14H,1-2H3,(H,27,30)(H,31,32)
InChIKeyDHVPLTSFRMEZAS-UHFFFAOYSA-N
MW461.45 g/mol
LogP4.65
Rot. Bonds7

About 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid

2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid (PubChem CID 118568860) has the molecular formula C25H20FN3O5 and a molecular weight of 461.45 g/mol. Its IUPAC name is 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid
PubChem CID118568860
Molecular FormulaC25H20FN3O5
Molecular Weight461.45 g/mol
Exact Mass461.14
IUPAC Name2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1-c1ccc(F)cc1
InChIInChI=1S/C25H20FN3O5/c1-33-21-8-5-9-22(34-2)23(21)20-14-19(28-29(20)16-12-10-15(26)11-13-16)24(30)27-18-7-4-3-6-17(18)25(31)32/h3-14H,1-2H3,(H,27,30)(H,31,32)
InChIKeyDHVPLTSFRMEZAS-UHFFFAOYSA-N
XLogP4.65
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.45
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid?
The IUPAC name of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid (CID 118568860) is 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid is COc1cccc(OC)c1-c1cc(C(=O)Nc2ccccc2C(=O)O)nn1-c1ccc(F)cc1.
What is the InChIKey of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid?
The InChIKey is DHVPLTSFRMEZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O5/c1-33-21-8-5-9-22(34-2)23(21)20-14-19(28-29(20)16-12-10-15(26)11-13-16)24(30)27-18-7-4-3-6-17(18)25(31)32/h3-14H,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid?
2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid has a molecular weight of 461.45 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 118568860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).