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

C12H16F3N3O2 — CID 122633510

IUPAC2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C1CCN(C(C)C(=O)O)C1
InChIInChI=1S/C12H16F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)8(2)11(19)20/h5,8-9H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyCMCORUOCBOLZIE-UHFFFAOYSA-N
MW291.27 g/mol
LogP1.93
Rot. Bonds3

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

2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (PubChem CID 122633510) has the molecular formula C12H16F3N3O2 and a molecular weight of 291.27 g/mol. Its IUPAC name is 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
PubChem CID122633510
Molecular FormulaC12H16F3N3O2
Molecular Weight291.27 g/mol
Exact Mass291.12
IUPAC Name2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid
SMILESCc1cc(C(F)(F)F)nn1C1CCN(C(C)C(=O)O)C1
InChIInChI=1S/C12H16F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)8(2)11(19)20/h5,8-9H,3-4,6H2,1-2H3,(H,19,20)
InChIKeyCMCORUOCBOLZIE-UHFFFAOYSA-N
XLogP1.93
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 ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-Dimethyl-1H-pyrazol-1-yl)acetic acid
CID 572875
2-(5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 596118
1H-Pyrazole-1-acetic acid, 5-methyl-3-(trifluoromethyl)-, ethyl ester
CID 667902
5-methyl-1-[2-oxo-2-(1-pyrrolidinyl)ethyl]-3-(trifluoromethyl)-1H-pyrazole
CID 813457
2-(3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl)acetic acid
CID 6485412
2-[3-(difluoromethyl)-5-methyl-1H-pyrazol-1-yl]propanoic acid
CID 6485707
2-(3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl)acetic acid
CID 17024663
2-[5-ethyl-3-(trifluoromethyl)-1H-pyrazol-1-yl]acetic acid
CID 67464323
2-(3,5-dimethylpyrazol-1-yl)-1-[5-hydroxy-3-methyl-5-(trifluoromethyl)-4H-pyrazol-1-yl]ethanone
CID 4765804
2-[3,5-Bis(difluoromethyl)pyrazol-1-yl]acetate
CID 7174638
3,5-Bis(difluoromethyl)-1H-pyrazole-1-acetic acid
CID 1229844
5-(Difluoromethyl)-3-methyl-1H-pyrazole-1-acetic acid
CID 4175028

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid (CID 122633510) is 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is Cc1cc(C(F)(F)F)nn1C1CCN(C(C)C(=O)O)C1.
What is the InChIKey of 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is CMCORUOCBOLZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O2/c1-7-5-10(12(13,14)15)16-18(7)9-3-4-17(6-9)8(2)11(19)20/h5,8-9H,3-4,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid?
2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 291.27 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 122633510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).