1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H18F3N3O2 — CID 65065463

IUPAC1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H18F3N3O2/c1-3-19-7-10(6-17-19)9(2)18-5-4-12(8-18,11(20)21)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyHBMMJSKCDYUISR-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.30
Rot. Bonds4

About 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65065463) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65065463
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C13H18F3N3O2/c1-3-19-7-10(6-17-19)9(2)18-5-4-12(8-18,11(20)21)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3,(H,20,21)
InChIKeyHBMMJSKCDYUISR-UHFFFAOYSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-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-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65065463) is 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1cc(C(C)N2CCC(C(=O)O)(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HBMMJSKCDYUISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-19-7-10(6-17-19)9(2)18-5-4-12(8-18,11(20)21)13(14,15)16/h6-7,9H,3-5,8H2,1-2H3,(H,20,21).
What are the key properties of 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-ethylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65065463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).