5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

C22H21F3N2O2 — CID 3769944

IUPAC5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(CC(C)c2ccccc2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-3-18-20(21(28)29)17(13-14(2)15-9-5-4-6-10-15)26-27(18)19-12-8-7-11-16(19)22(23,24)25/h4-12,14H,3,13H2,1-2H3,(H,28,29)
InChIKeyXGUYXLWQIVNAJC-UHFFFAOYSA-N
MW402.42 g/mol
LogP5.50
Rot. Bonds6

About 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid

5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 3769944) has the molecular formula C22H21F3N2O2 and a molecular weight of 402.42 g/mol. Its IUPAC name is 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID3769944
Molecular FormulaC22H21F3N2O2
Molecular Weight402.42 g/mol
Exact Mass402.16
IUPAC Name5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(CC(C)c2ccccc2)nn1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O2/c1-3-18-20(21(28)29)17(13-14(2)15-9-5-4-6-10-15)26-27(18)19-12-8-7-11-16(19)22(23,24)25/h4-12,14H,3,13H2,1-2H3,(H,28,29)
InChIKeyXGUYXLWQIVNAJC-UHFFFAOYSA-N
XLogP5.50
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.42
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 3769944) is 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(CC(C)c2ccccc2)nn1-c1ccccc1C(F)(F)F.
What is the InChIKey of 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is XGUYXLWQIVNAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O2/c1-3-18-20(21(28)29)17(13-14(2)15-9-5-4-6-10-15)26-27(18)19-12-8-7-11-16(19)22(23,24)25/h4-12,14H,3,13H2,1-2H3,(H,28,29).
What are the key properties of 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 402.42 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(2-phenylpropyl)-1-[2-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 3769944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).