(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one

C15H22BrF2N3O — CID 51390058

IUPAC(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C15H22BrF2N3O/c1-4-11-7-5-6-8-20(11)15(22)10(3)21-9(2)12(16)13(19-21)14(17)18/h10-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyYJSNQDXTPHOWQD-MNOVXSKESA-N
MW378.26 g/mol
LogP4.24
Rot. Bonds4

About (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one (PubChem CID 51390058) has the molecular formula C15H22BrF2N3O and a molecular weight of 378.26 g/mol. Its IUPAC name is (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one
PubChem CID51390058
Molecular FormulaC15H22BrF2N3O
Molecular Weight378.26 g/mol
Exact Mass377.09
IUPAC Name(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one
SMILESCC[C@H]1CCCCN1C(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C
InChIInChI=1S/C15H22BrF2N3O/c1-4-11-7-5-6-8-20(11)15(22)10(3)21-9(2)12(16)13(19-21)14(17)18/h10-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1
InChIKeyYJSNQDXTPHOWQD-MNOVXSKESA-N
XLogP4.24
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.26
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-cyclopropyl-2-[1-(2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]pyridazin-3-one
CID 122278749
(2R)-1-[(2S)-2-ethylpiperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94820032
(2R)-1-[(2R)-2-ethylpiperidin-1-yl]-2-methylpentan-1-one
CID 875586
1-(2-ethylazepan-1-yl)-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119793413
2-(3,5-dimethylanilino)-1-(2-ethylpiperidin-1-yl)propan-1-one
CID 78786224
3-(ethylamino)-1-(2-ethylazepan-1-yl)-2-methylpropan-1-one
CID 104689693
1-(2-ethylpiperidin-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107022382
1-(2-ethylpiperidin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 134062684
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 62129589
1-(2-ethylazepan-1-yl)-3-methyl-2-sulfanylbutan-1-one
CID 107034891
(2S)-2-amino-1-(2-ethylazepan-1-yl)-4-methylpentan-1-one
CID 103832803
(2R)-2-amino-1-(2-ethylazepan-1-yl)-3-methylbutan-1-one
CID 104689769

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one (CID 51390058) is (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one is CC[C@H]1CCCCN1C(=O)[C@@H](C)n1nc(C(F)F)c(Br)c1C.
What is the InChIKey of (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one?
The InChIKey is YJSNQDXTPHOWQD-MNOVXSKESA-N. The full InChI is InChI=1S/C15H22BrF2N3O/c1-4-11-7-5-6-8-20(11)15(22)10(3)21-9(2)12(16)13(19-21)14(17)18/h10-11,14H,4-8H2,1-3H3/t10-,11+/m1/s1.
What are the key properties of (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one has a molecular weight of 378.26 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-1-[(2S)-2-ethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 51390058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).