1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

C11H14F3N3O2 — CID 155271877

IUPAC1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CCN1CCCC1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-8(10(18)19)17(15-9)6-5-16-3-1-2-4-16/h7H,1-6H2,(H,18,19)
InChIKeyVBMSQJDPGGBUDJ-UHFFFAOYSA-N
MW277.25 g/mol
LogP1.70
Rot. Bonds4

About 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid

1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (PubChem CID 155271877) has the molecular formula C11H14F3N3O2 and a molecular weight of 277.25 g/mol. Its IUPAC name is 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
PubChem CID155271877
Molecular FormulaC11H14F3N3O2
Molecular Weight277.25 g/mol
Exact Mass277.10
IUPAC Name1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(C(F)(F)F)nn1CCN1CCCC1
InChIInChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-8(10(18)19)17(15-9)6-5-16-3-1-2-4-16/h7H,1-6H2,(H,18,19)
InChIKeyVBMSQJDPGGBUDJ-UHFFFAOYSA-N
XLogP1.70
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid (CID 155271877) is 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is O=C(O)c1cc(C(F)(F)F)nn1CCN1CCCC1.
What is the InChIKey of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
The InChIKey is VBMSQJDPGGBUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O2/c12-11(13,14)9-7-8(10(18)19)17(15-9)6-5-16-3-1-2-4-16/h7H,1-6H2,(H,18,19).
What are the key properties of 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid?
1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid has a molecular weight of 277.25 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrrolidin-1-ylethyl)-3-(trifluoromethyl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 155271877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).