2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid

C13H18F3N3O2 — CID 122633511

IUPAC2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1
InChIInChI=1S/C13H18F3N3O2/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyGQAXOMZVCMNLTM-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.18
Rot. Bonds4

About 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid

2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (PubChem CID 122633511) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
PubChem CID122633511
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1
InChIInChI=1S/C13H18F3N3O2/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21)
InChIKeyGQAXOMZVCMNLTM-UHFFFAOYSA-N
XLogP2.18
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (CID 122633511) is 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is Cc1cc(C(F)(F)F)nn1C1CCN(CC(C)C(=O)O)C1.
What is the InChIKey of 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is GQAXOMZVCMNLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-8(12(20)21)6-18-4-3-10(7-18)19-9(2)5-11(17-19)13(14,15)16/h5,8,10H,3-4,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 305.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 122633511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).