4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid

C22H19F3N4O4 — CID 118326955

IUPAC4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(C)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H19F3N4O4/c1-11-10-14(6-9-16(11)21(32)33)20(31)27-26-12(2)17-19(30)18(29(3)28-17)13-4-7-15(8-5-13)22(23,24)25/h4-10,30H,1-3H3,(H,27,31)(H,32,33)/b26-12+
InChIKeyAUJNQAUPAIGKBY-RPPGKUMJSA-N
MW460.41 g/mol
LogP3.97
Rot. Bonds5

About 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid

4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid (PubChem CID 118326955) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid.

Molecular Properties

Compound Name4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
PubChem CID118326955
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid
SMILESC/C(=N\NC(=O)c1ccc(C(=O)O)c(C)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O
InChIInChI=1S/C22H19F3N4O4/c1-11-10-14(6-9-16(11)21(32)33)20(31)27-26-12(2)17-19(30)18(29(3)28-17)13-4-7-15(8-5-13)22(23,24)25/h4-10,30H,1-3H3,(H,27,31)(H,32,33)/b26-12+
InChIKeyAUJNQAUPAIGKBY-RPPGKUMJSA-N
XLogP3.97
TPSA116.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid?
The IUPAC name of 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid (CID 118326955) is 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid.
What is the SMILES notation for 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid?
The canonical SMILES for 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid is C/C(=N\NC(=O)c1ccc(C(=O)O)c(C)c1)c1nn(C)c(-c2ccc(C(F)(F)F)cc2)c1O.
What is the InChIKey of 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid?
The InChIKey is AUJNQAUPAIGKBY-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-11-10-14(6-9-16(11)21(32)33)20(31)27-26-12(2)17-19(30)18(29(3)28-17)13-4-7-15(8-5-13)22(23,24)25/h4-10,30H,1-3H3,(H,27,31)(H,32,33)/b26-12+.
What are the key properties of 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid?
4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid has a molecular weight of 460.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-1-[4-hydroxy-1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-3-yl]ethylideneamino]carbamoyl]-2-methylbenzoic acid is sourced from PubChem (CID 118326955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).