4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid

C15H15F3N2O3 — CID 139019058

IUPAC4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid
SMILESCC(C)c1nn(C)cc1-c1ccc(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-8(2)13-11(7-20(3)19-13)10-5-4-9(14(21)22)6-12(10)23-15(16,17)18/h4-8H,1-3H3,(H,21,22)
InChIKeyRRDPEISOELFHKW-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.81
Rot. Bonds4

About 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid

4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid (PubChem CID 139019058) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid
PubChem CID139019058
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Name4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid
SMILESCC(C)c1nn(C)cc1-c1ccc(C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C15H15F3N2O3/c1-8(2)13-11(7-20(3)19-13)10-5-4-9(14(21)22)6-12(10)23-15(16,17)18/h4-8H,1-3H3,(H,21,22)
InChIKeyRRDPEISOELFHKW-UHFFFAOYSA-N
XLogP3.81
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic 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-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid (CID 139019058) is 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid is CC(C)c1nn(C)cc1-c1ccc(C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid?
The InChIKey is RRDPEISOELFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-8(2)13-11(7-20(3)19-13)10-5-4-9(14(21)22)6-12(10)23-15(16,17)18/h4-8H,1-3H3,(H,21,22).
What are the key properties of 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid?
4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid has a molecular weight of 328.29 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-methyl-3-propan-2-ylpyrazol-4-yl)-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 139019058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).