3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

C12H16F3N3O — CID 131904704

IUPAC3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-3-5-18(6-4-10)11(19)2-1-9-7-16-17-8-9/h7-8,10H,1-6H2,(H,16,17)
InChIKeyUNOHSYGVYZLFPJ-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.14
Rot. Bonds3

About 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one

3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (PubChem CID 131904704) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
PubChem CID131904704
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one
SMILESO=C(CCc1cn[nH]c1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C12H16F3N3O/c13-12(14,15)10-3-5-18(6-4-10)11(19)2-1-9-7-16-17-8-9/h7-8,10H,1-6H2,(H,16,17)
InChIKeyUNOHSYGVYZLFPJ-UHFFFAOYSA-N
XLogP2.14
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(cyclobutylcarbonyl)-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]-4-piperidinecarboxamide
CID 72851681
4-[3-(N-6-aminocaproyl)aminopropyl]-pyrazole
CID 22754935
1-[(5R)-9-(2-cyclohexylethyl)-2,9-diazaspiro[4.5]decan-2-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 25381889
N-[2-Methyl-2-(4-methylpiperazin-1-YL)propyl]-3-(1H-pyrazol-4-YL)propanamide
CID 124206842
N-[2-[(2R)-1-cyclopentylpiperidin-2-yl]ethyl]-3-(1H-pyrazol-4-yl)propanamide
CID 125162490
1-[(4S)-4-tert-butylazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 125525311
N-cyclohexyl-N-(cyclopropylmethyl)-3-(1H-pyrazol-4-yl)propanamide
CID 132425753
2-[4-(1H-pyrazol-4-yl)piperidin-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 53539367
4,4-difluoro-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine
CID 74244963
4,4-difluoro-N-methyl-N-(1H-pyrazol-4-ylmethyl)cyclohexane-1-carboxamide
CID 81932796
1-[3-(1H-Pyrazol-4-YL)piperidin-1-YL]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 86787382
1-[(3S)-3-(1H-pyrazol-4-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 97877502

Frequently Asked Questions

What is the IUPAC name of 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one (CID 131904704) is 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is O=C(CCc1cn[nH]c1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
The InChIKey is UNOHSYGVYZLFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c13-12(14,15)10-3-5-18(6-4-10)11(19)2-1-9-7-16-17-8-9/h7-8,10H,1-6H2,(H,16,17).
What are the key properties of 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one?
3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-pyrazol-4-yl)-1-[4-(trifluoromethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 131904704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).