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

C12H16F3N3O2 — CID 63709096

IUPAC1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C12H16F3N3O2/c1-2-18-7-9(5-16-18)6-17-4-3-11(8-17,10(19)20)12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H,19,20)
InChIKeyGVTQKCVNQKTIDK-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.74
Rot. Bonds4

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

1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709096) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709096
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1
InChIInChI=1S/C12H16F3N3O2/c1-2-18-7-9(5-16-18)6-17-4-3-11(8-17,10(19)20)12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H,19,20)
InChIKeyGVTQKCVNQKTIDK-UHFFFAOYSA-N
XLogP1.74
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 ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709096) is 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCn1cc(CN2CCC(C(=O)O)(C(F)(F)F)C2)cn1.
What is the InChIKey of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GVTQKCVNQKTIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-2-18-7-9(5-16-18)6-17-4-3-11(8-17,10(19)20)12(13,14)15/h5,7H,2-4,6,8H2,1H3,(H,19,20).
What are the key properties of 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).