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

C12H16F3N3O2 — CID 65061217

IUPAC1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cnn(C)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-8(9-5-16-17(2)6-9)18-4-3-11(7-18,10(19)20)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyRVJANBPTLXJTOX-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.82
Rot. Bonds3

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

1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 65061217) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID65061217
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(c1cnn(C)c1)N1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-8(9-5-16-17(2)6-9)18-4-3-11(7-18,10(19)20)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)
InChIKeyRVJANBPTLXJTOX-UHFFFAOYSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 65061217) is 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(c1cnn(C)c1)N1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RVJANBPTLXJTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8(9-5-16-17(2)6-9)18-4-3-11(7-18,10(19)20)12(13,14)15/h5-6,8H,3-4,7H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methylpyrazol-4-yl)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 65061217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).