1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C12H16F3N3O2 — CID 175488133

IUPAC1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCN1CCCC(n2ncc(C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-2-17-5-3-4-8(7-17)18-10(12(13,14)15)9(6-16-18)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyOFUWALGRBDSEHO-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.26
Rot. Bonds3

About 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 175488133) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID175488133
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCN1CCCC(n2ncc(C(=O)O)c2C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-2-17-5-3-4-8(7-17)18-10(12(13,14)15)9(6-16-18)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20)
InChIKeyOFUWALGRBDSEHO-UHFFFAOYSA-N
XLogP2.26
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 175488133) is 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCN1CCCC(n2ncc(C(=O)O)c2C(F)(F)F)C1.
What is the InChIKey of 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is OFUWALGRBDSEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-2-17-5-3-4-8(7-17)18-10(12(13,14)15)9(6-16-18)11(19)20/h6,8H,2-5,7H2,1H3,(H,19,20).
What are the key properties of 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpiperidin-3-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 175488133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).