4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid

C18H21F3N2O3 — CID 69142179

IUPAC4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(OC(F)(F)F)cc2)nn(CCC(C)C)c1C(=O)O
InChIInChI=1S/C18H21F3N2O3/c1-4-14-15(12-5-7-13(8-6-12)26-18(19,20)21)22-23(10-9-11(2)3)16(14)17(24)25/h5-8,11H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyHQMPHSCAWQMRRQ-UHFFFAOYSA-N
MW370.37 g/mol
LogP4.76
Rot. Bonds7

About 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid

4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid (PubChem CID 69142179) has the molecular formula C18H21F3N2O3 and a molecular weight of 370.37 g/mol. Its IUPAC name is 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid
PubChem CID69142179
Molecular FormulaC18H21F3N2O3
Molecular Weight370.37 g/mol
Exact Mass370.15
IUPAC Name4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid
SMILESCCc1c(-c2ccc(OC(F)(F)F)cc2)nn(CCC(C)C)c1C(=O)O
InChIInChI=1S/C18H21F3N2O3/c1-4-14-15(12-5-7-13(8-6-12)26-18(19,20)21)22-23(10-9-11(2)3)16(14)17(24)25/h5-8,11H,4,9-10H2,1-3H3,(H,24,25)
InChIKeyHQMPHSCAWQMRRQ-UHFFFAOYSA-N
XLogP4.76
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-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 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid (CID 69142179) is 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid is CCc1c(-c2ccc(OC(F)(F)F)cc2)nn(CCC(C)C)c1C(=O)O.
What is the InChIKey of 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid?
The InChIKey is HQMPHSCAWQMRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O3/c1-4-14-15(12-5-7-13(8-6-12)26-18(19,20)21)22-23(10-9-11(2)3)16(14)17(24)25/h5-8,11H,4,9-10H2,1-3H3,(H,24,25).
What are the key properties of 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid?
4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid has a molecular weight of 370.37 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3-methylbutyl)-3-[4-(trifluoromethoxy)phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 69142179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).