1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H16F3N3O2 — CID 103004813

IUPAC1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CCN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C12H16F3N3O2/c1-17-7-9(6-16-17)2-4-18-5-3-11(8-18,10(19)20)12(13,14)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyLQMAYIMUUICLNQ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.30
Rot. Bonds4

About 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 103004813) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID103004813
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCn1cc(CCN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C12H16F3N3O2/c1-17-7-9(6-16-17)2-4-18-5-3-11(8-18,10(19)20)12(13,14)15/h6-7H,2-5,8H2,1H3,(H,19,20)
InChIKeyLQMAYIMUUICLNQ-UHFFFAOYSA-N
XLogP1.30
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 103004813) is 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cn1cc(CCN2CCC(C(=O)O)(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LQMAYIMUUICLNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-17-7-9(6-16-17)2-4-18-5-3-11(8-18,10(19)20)12(13,14)15/h6-7H,2-5,8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103004813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).