3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one

C12H16F3N3O — CID 121021048

IUPAC3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1ccc(C2CCCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N3O/c1-17-6-4-10(16-17)9-3-2-5-18(8-9)11(19)7-12(13,14)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyIRFRGTMQSCCORJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.08
Rot. Bonds2

About 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 121021048) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID121021048
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1ccc(C2CCCN(C(=O)CC(F)(F)F)C2)n1
InChIInChI=1S/C12H16F3N3O/c1-17-6-4-10(16-17)9-3-2-5-18(8-9)11(19)7-12(13,14)15/h4,6,9H,2-3,5,7-8H2,1H3
InChIKeyIRFRGTMQSCCORJ-UHFFFAOYSA-N
XLogP2.08
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-(cyclopropylmethyl)-2-[4-(2-methylpyrazol-3-yl)piperidin-1-yl]acetamide
CID 51104288
N-(2-(3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)cyclohex-3-enecarboxamide
CID 71808053
3-(4-methylpyrazol-1-yl)-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
CID 72148217
7-((2S,5R)-4-(1-(1-(2,2-difluoroethyl)-1H-pyrazol-5-yl)ethyl)-2,5-diethylpiperazin-1-yl)-4-methyl-2,4-dihydro-5H-pyrazolo[4,3-b]pyridin-5-one
CID 172637045
(3S)-1-[1-[2-(trifluoromethyl)pyrazol-3-yl]cyclopropanecarbonyl]piperidine-3-carboxamide
CID 172908502
1-[4-(2-Ethylpyrazol-3-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177680664
1-[4-(1-Methylpyrazol-3-yl)piperidin-1-yl]-3-sulfanylpropan-1-one
CID 177680761
tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
3-(1-methyl-1H-pyrazol-5-yl)-N-(piperidin-3-ylmethyl)propanamide
CID 74239540
(3S)-1-methyl-N-[2-(2-methylpyrazol-3-yl)ethyl]piperidine-3-carboxamide
CID 99972040
2-Cyclohex-2-en-1-yl-1-[3-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 121533078
N-(tert-butyl)-2-(4-(1-methyl-1H-pyrazol-3-yl)piperidin-1-yl)acetamide
CID 122161919

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one (CID 121021048) is 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one is Cn1ccc(C2CCCN(C(=O)CC(F)(F)F)C2)n1.
What is the InChIKey of 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is IRFRGTMQSCCORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-17-6-4-10(16-17)9-3-2-5-18(8-9)11(19)7-12(13,14)15/h4,6,9H,2-3,5,7-8H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-[3-(1-methylpyrazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 121021048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).