3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one

C13H18F3N3O — CID 56779110

IUPAC3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cnn(CC2CCCCN2C(=O)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-10-7-17-18(8-10)9-11-4-2-3-5-19(11)12(20)6-13(14,15)16/h7-8,11H,2-6,9H2,1H3
InChIKeyPJSFZNHAYCILQG-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.53
Rot. Bonds3

About 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one

3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one (PubChem CID 56779110) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
PubChem CID56779110
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one
SMILESCc1cnn(CC2CCCCN2C(=O)CC(F)(F)F)c1
InChIInChI=1S/C13H18F3N3O/c1-10-7-17-18(8-10)9-11-4-2-3-5-19(11)12(20)6-13(14,15)16/h7-8,11H,2-6,9H2,1H3
InChIKeyPJSFZNHAYCILQG-UHFFFAOYSA-N
XLogP2.53
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-6-[3-(4-methylpyrazol-1-yl)piperidine-1-carbonyl]-4,5-dihydropyridazin-3-one
CID 53564620
1-[2-[(4-Methylpyrazol-1-yl)methyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 53623433
2-[Cyclopropyl(methyl)amino]-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56780174
2-(4-Iodopyrazol-1-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 72007470
1-[1-[(1-Methylpyrazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone
CID 97493667
1-acetyl-N-ethyl-N-[2-(1H-pyrazol-1-yl)ethyl]piperidin-4-amine
CID 50969341
2-(1-Acetylpiperidin-2-yl)-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]ethanone
CID 56779137
1-cyclohexyl-N-cyclopropyl-N-(2,2,2-trifluoroethyl)pyrazole-4-carboxamide
CID 56786527
1-(4-Ethylpiperazin-1-yl)-2-[2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]propan-1-one
CID 56802675
N-ethyl-N-methyl-3-[(1-methylpyrazol-4-yl)methyl-propan-2-ylamino]propanamide
CID 71846427
N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-(1-piperidinyl)butanamide
CID 72881466
(2S)-2-[(1-ethylpyrazol-4-yl)methyl-methylamino]-N,N-dimethylpropanamide
CID 95125574

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one (CID 56779110) is 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one is Cc1cnn(CC2CCCCN2C(=O)CC(F)(F)F)c1.
What is the InChIKey of 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
The InChIKey is PJSFZNHAYCILQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-10-7-17-18(8-10)9-11-4-2-3-5-19(11)12(20)6-13(14,15)16/h7-8,11H,2-6,9H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one?
3,3,3-trifluoro-1-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one has a molecular weight of 289.30 g/mol, XLogP of 2.53, 3 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-[2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 56779110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).