1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid

C8H6F6N2O3 — CID 71874105

IUPAC1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(CCO)c1C(F)(F)F
InChIInChI=1S/C8H6F6N2O3/c9-7(10,11)4-3(6(18)19)5(8(12,13)14)16(15-4)1-2-17/h17H,1-2H2,(H,18,19)
InChIKeySOBZUPGWKDCOSW-UHFFFAOYSA-N
MW292.14 g/mol
LogP1.61
Rot. Bonds3

About 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid

1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 71874105) has the molecular formula C8H6F6N2O3 and a molecular weight of 292.14 g/mol. Its IUPAC name is 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID71874105
Molecular FormulaC8H6F6N2O3
Molecular Weight292.14 g/mol
Exact Mass292.03
IUPAC Name1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)(F)F)nn(CCO)c1C(F)(F)F
InChIInChI=1S/C8H6F6N2O3/c9-7(10,11)4-3(6(18)19)5(8(12,13)14)16(15-4)1-2-17/h17H,1-2H2,(H,18,19)
InChIKeySOBZUPGWKDCOSW-UHFFFAOYSA-N
XLogP1.61
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.14
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid (CID 71874105) is 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)(F)F)nn(CCO)c1C(F)(F)F.
What is the InChIKey of 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is SOBZUPGWKDCOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2O3/c9-7(10,11)4-3(6(18)19)5(8(12,13)14)16(15-4)1-2-17/h17H,1-2H2,(H,18,19).
What are the key properties of 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 292.14 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyethyl)-3,5-bis(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 71874105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).