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

C20H17F3N2O3 — CID 101091524

IUPAC5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2cccc(OC)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O3/c1-3-16-17(19(26)27)18(12-5-4-6-15(11-12)28-2)24-25(16)14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyPXSNCCDQEWICBT-UHFFFAOYSA-N
MW390.36 g/mol
LogP4.83
Rot. Bonds5

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

5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (PubChem CID 101091524) has the molecular formula C20H17F3N2O3 and a molecular weight of 390.36 g/mol. Its IUPAC name is 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
PubChem CID101091524
Molecular FormulaC20H17F3N2O3
Molecular Weight390.36 g/mol
Exact Mass390.12
IUPAC Name5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid
SMILESCCc1c(C(=O)O)c(-c2cccc(OC)c2)nn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O3/c1-3-16-17(19(26)27)18(12-5-4-6-15(11-12)28-2)24-25(16)14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27)
InChIKeyPXSNCCDQEWICBT-UHFFFAOYSA-N
XLogP4.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The IUPAC name of 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid (CID 101091524) is 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is CCc1c(C(=O)O)c(-c2cccc(OC)c2)nn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
The InChIKey is PXSNCCDQEWICBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O3/c1-3-16-17(19(26)27)18(12-5-4-6-15(11-12)28-2)24-25(16)14-9-7-13(8-10-14)20(21,22)23/h4-11H,3H2,1-2H3,(H,26,27).
What are the key properties of 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid?
5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid has a molecular weight of 390.36 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-(3-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 101091524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).