3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C18H21F3N2O2 — CID 3681789

IUPAC3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccccc2C(F)(F)F)c(C(C)C)c1C(=O)O
InChIInChI=1S/C18H21F3N2O2/c1-10(2)9-13-15(17(24)25)16(11(3)4)23(22-13)14-8-6-5-7-12(14)18(19,20)21/h5-8,10-11H,9H2,1-4H3,(H,24,25)
InChIKeyRQVLDPHFBFCXCV-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.91
Rot. Bonds5

About 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3681789) has the molecular formula C18H21F3N2O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3681789
Molecular FormulaC18H21F3N2O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC Name3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCC(C)Cc1nn(-c2ccccc2C(F)(F)F)c(C(C)C)c1C(=O)O
InChIInChI=1S/C18H21F3N2O2/c1-10(2)9-13-15(17(24)25)16(11(3)4)23(22-13)14-8-6-5-7-12(14)18(19,20)21/h5-8,10-11H,9H2,1-4H3,(H,24,25)
InChIKeyRQVLDPHFBFCXCV-UHFFFAOYSA-N
XLogP4.91
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 3769944
1-(2-fluorophenyl)-3-(6-methoxy-2,6-dimethylheptyl)-5-propan-2-ylpyrazole-4-carboxylic acid
CID 5179314
2-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]acetic acid
CID 82528037
2-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]acetamide;hydrochloride
CID 119680082
2-methyl-3-(methylamino)-N-[5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-yl]propanamide;hydrochloride
CID 119680088
5-amino-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
CID 82365365
1-(2-fluorophenyl)-3-(2-phenylpropyl)-5-propylpyrazole-4-carboxylic acid
CID 5180327
1-(3-chloro-4-fluorophenyl)-5-propan-2-yl-3-(2,4,4-trimethylpentyl)pyrazole-4-carboxylic acid
CID 3728413
2-[3-ethyl-5-methoxy-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]ethanol
CID 117123473
3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]propanoic acid
CID 82528030
N-(2-hydroxypropyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 78855377
CID 54725649
CID 54725649

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3681789) is 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CC(C)Cc1nn(-c2ccccc2C(F)(F)F)c(C(C)C)c1C(=O)O.
What is the InChIKey of 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is RQVLDPHFBFCXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O2/c1-10(2)9-13-15(17(24)25)16(11(3)4)23(22-13)14-8-6-5-7-12(14)18(19,20)21/h5-8,10-11H,9H2,1-4H3,(H,24,25).
What are the key properties of 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 354.37 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-5-propan-2-yl-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3681789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).