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

C12H16F3N3O2 — CID 83094521

IUPAC1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-8-9(5-17(2)16-8)6-18-4-3-11(7-18,10(19)20)12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyVLYWLDAPJATQAJ-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.57
Rot. Bonds3

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

1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 83094521) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID83094521
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C12H16F3N3O2/c1-8-9(5-17(2)16-8)6-18-4-3-11(7-18,10(19)20)12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyVLYWLDAPJATQAJ-UHFFFAOYSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 83094521) is 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VLYWLDAPJATQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-8-9(5-17(2)16-8)6-18-4-3-11(7-18,10(19)20)12(13,14)15/h5H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,3-dimethylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83094521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).