1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H14F3N3O3 — CID 63710851

IUPAC1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cnn1C
InChIInChI=1S/C12H14F3N3O3/c1-7-8(5-16-17(7)2)9(19)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyYQEHBBXLEJYGJA-UHFFFAOYSA-N
MW305.26 g/mol
LogP1.21
Rot. Bonds2

About 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63710851) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63710851
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cnn1C
InChIInChI=1S/C12H14F3N3O3/c1-7-8(5-16-17(7)2)9(19)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,20,21)
InChIKeyYQEHBBXLEJYGJA-UHFFFAOYSA-N
XLogP1.21
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63710851) is 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1c(C(=O)N2CCC(C(=O)O)(C(F)(F)F)C2)cnn1C.
What is the InChIKey of 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YQEHBBXLEJYGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c1-7-8(5-16-17(7)2)9(19)18-4-3-11(6-18,10(20)21)12(13,14)15/h5H,3-4,6H2,1-2H3,(H,20,21).
What are the key properties of 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.26 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethylpyrazole-4-carbonyl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63710851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).