1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H17F3N4O3 — CID 122089963

IUPAC1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H17F3N4O3/c1-7-8(13(14,15)16)18-19(3)9(7)17-11(23)20-5-4-12(2,6-20)10(21)22/h4-6H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyUKPOVFBCWRABKK-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.08
Rot. Bonds2

About 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122089963) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122089963
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCc1c(C(F)(F)F)nn(C)c1NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H17F3N4O3/c1-7-8(13(14,15)16)18-19(3)9(7)17-11(23)20-5-4-12(2,6-20)10(21)22/h4-6H2,1-3H3,(H,17,23)(H,21,22)
InChIKeyUKPOVFBCWRABKK-UHFFFAOYSA-N
XLogP2.08
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122089963) is 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is Cc1c(C(F)(F)F)nn(C)c1NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UKPOVFBCWRABKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-7-8(13(14,15)16)18-19(3)9(7)17-11(23)20-5-4-12(2,6-20)10(21)22/h4-6H2,1-3H3,(H,17,23)(H,21,22).
What are the key properties of 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 334.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1,4-dimethyl-3-(trifluoromethyl)pyrazol-5-yl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122089963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).