3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid

C16H22F3N3O3 — CID 154847896

IUPAC3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H22F3N3O3/c1-10-13(11(2)22(20-10)9-16(17,18)19)7-14(23)21-6-5-12(8-21)3-4-15(24)25/h12H,3-9H2,1-2H3,(H,24,25)
InChIKeyPLSVXABPWIPKHK-UHFFFAOYSA-N
MW361.36 g/mol
LogP2.32
Rot. Bonds6

About 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid

3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid (PubChem CID 154847896) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid
PubChem CID154847896
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid
SMILESCc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCC(=O)O)C1
InChIInChI=1S/C16H22F3N3O3/c1-10-13(11(2)22(20-10)9-16(17,18)19)7-14(23)21-6-5-12(8-21)3-4-15(24)25/h12H,3-9H2,1-2H3,(H,24,25)
InChIKeyPLSVXABPWIPKHK-UHFFFAOYSA-N
XLogP2.32
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]piperidin-3-yl]propanoic acid
CID 120536688
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1-(3-piperazin-1-ylpyrrolidin-1-yl)ethanone;hydrochloride
CID 120995196
2-[1-[2-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]acetyl]piperidin-3-yl]acetic acid
CID 154840516
6-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]hexanoic acid
CID 120522589
2-[1-[2-(1,3,5-trimethylpyrazol-4-yl)acetyl]piperidin-4-yl]acetic acid
CID 79612727
3-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]butanoic acid
CID 120522821
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]-4-ethylcyclohexane-1-carboxylic acid
CID 120530196
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)ethanone
CID 119487044
1-[[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]amino]cyclopropane-1-carboxylic acid
CID 120530603
2-[1-(difluoromethyl)-3,5-dimethylpyrazol-4-yl]-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119546351
2-[3,5-dimethyl-1-(2,2,3,3-tetrafluoropropyl)pyrazol-4-yl]acetic acid
CID 112741272
2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 84594659

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid (CID 154847896) is 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid is Cc1nn(CC(F)(F)F)c(C)c1CC(=O)N1CCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid?
The InChIKey is PLSVXABPWIPKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-10-13(11(2)22(20-10)9-16(17,18)19)7-14(23)21-6-5-12(8-21)3-4-15(24)25/h12H,3-9H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid?
3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid has a molecular weight of 361.36 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]acetyl]pyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 154847896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).