5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid

C22H14ClF4N5O4 — CID 69231183

IUPAC5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid
SMILESCOc1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H14ClF4N5O4/c1-36-21-30-18(16(20(34)35)31(21)13-8-4-12(24)5-9-13)29-19(33)15-10-28-32(17(15)22(25,26)27)14-6-2-11(23)3-7-14/h2-10H,1H3,(H,29,33)(H,34,35)
InChIKeyIEIRCNQHTAHRPH-UHFFFAOYSA-N
MW523.83 g/mol
LogP4.83
Rot. Bonds6

About 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid

5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid (PubChem CID 69231183) has the molecular formula C22H14ClF4N5O4 and a molecular weight of 523.83 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid
PubChem CID69231183
Molecular FormulaC22H14ClF4N5O4
Molecular Weight523.83 g/mol
Exact Mass523.07
IUPAC Name5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid
SMILESCOc1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)O)n1-c1ccc(F)cc1
InChIInChI=1S/C22H14ClF4N5O4/c1-36-21-30-18(16(20(34)35)31(21)13-8-4-12(24)5-9-13)29-19(33)15-10-28-32(17(15)22(25,26)27)14-6-2-11(23)3-7-14/h2-10H,1H3,(H,29,33)(H,34,35)
InChIKeyIEIRCNQHTAHRPH-UHFFFAOYSA-N
XLogP4.83
TPSA111.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.83
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid?
The IUPAC name of 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid (CID 69231183) is 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid is COc1nc(NC(=O)c2cnn(-c3ccc(Cl)cc3)c2C(F)(F)F)c(C(=O)O)n1-c1ccc(F)cc1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid?
The InChIKey is IEIRCNQHTAHRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF4N5O4/c1-36-21-30-18(16(20(34)35)31(21)13-8-4-12(24)5-9-13)29-19(33)15-10-28-32(17(15)22(25,26)27)14-6-2-11(23)3-7-14/h2-10H,1H3,(H,29,33)(H,34,35).
What are the key properties of 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid?
5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid has a molecular weight of 523.83 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-3-(4-fluorophenyl)-2-methoxyimidazole-4-carboxylic acid is sourced from PubChem (CID 69231183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).