5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid

C20H16F3N3O3 — CID 167787588

IUPAC5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H16F3N3O3/c1-11-3-6-14(20(21,22)23)9-17(11)25-18(27)13-4-7-15(8-5-13)26-12(2)16(10-24-26)19(28)29/h3-10H,1-2H3,(H,25,27)(H,28,29)
InChIKeyIMJXLLBLTRUKHM-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.46
Rot. Bonds4

About 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid

5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid (PubChem CID 167787588) has the molecular formula C20H16F3N3O3 and a molecular weight of 403.36 g/mol. Its IUPAC name is 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
PubChem CID167787588
Molecular FormulaC20H16F3N3O3
Molecular Weight403.36 g/mol
Exact Mass403.11
IUPAC Name5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid
SMILESCc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1
InChIInChI=1S/C20H16F3N3O3/c1-11-3-6-14(20(21,22)23)9-17(11)25-18(27)13-4-7-15(8-5-13)26-12(2)16(10-24-26)19(28)29/h3-10H,1-2H3,(H,25,27)(H,28,29)
InChIKeyIMJXLLBLTRUKHM-UHFFFAOYSA-N
XLogP4.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic 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 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid (CID 167787588) is 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid is Cc1ccc(C(F)(F)F)cc1NC(=O)c1ccc(-n2ncc(C(=O)O)c2C)cc1.
What is the InChIKey of 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid?
The InChIKey is IMJXLLBLTRUKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O3/c1-11-3-6-14(20(21,22)23)9-17(11)25-18(27)13-4-7-15(8-5-13)26-12(2)16(10-24-26)19(28)29/h3-10H,1-2H3,(H,25,27)(H,28,29).
What are the key properties of 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid?
5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid has a molecular weight of 403.36 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 167787588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).