1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H12F3N3O3 — CID 63711039

IUPAC1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10(9(19)20)2-5-16(7-10)8(18)6-17-4-1-3-15-17/h1,3-4H,2,5-7H2,(H,19,20)
InChIKeyQAAFEAMOEWOCDV-UHFFFAOYSA-N
MW291.23 g/mol
LogP0.75
Rot. Bonds3

About 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63711039) has the molecular formula C11H12F3N3O3 and a molecular weight of 291.23 g/mol. Its IUPAC name is 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63711039
Molecular FormulaC11H12F3N3O3
Molecular Weight291.23 g/mol
Exact Mass291.08
IUPAC Name1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(Cn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H12F3N3O3/c12-11(13,14)10(9(19)20)2-5-16(7-10)8(18)6-17-4-1-3-15-17/h1,3-4H,2,5-7H2,(H,19,20)
InChIKeyQAAFEAMOEWOCDV-UHFFFAOYSA-N
XLogP0.75
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63711039) is 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(Cn1cccn1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QAAFEAMOEWOCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3O3/c12-11(13,14)10(9(19)20)2-5-16(7-10)8(18)6-17-4-1-3-15-17/h1,3-4H,2,5-7H2,(H,19,20).
What are the key properties of 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.23 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-pyrazol-1-ylacetyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63711039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).