(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one

C17H28N4O3 — CID 99789190

IUPAC(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
SMILESCc1cc(N2CCN(C(=O)[C@@H](C)OC[C@@H]3CCCCO3)CC2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-13-11-16(19-18-13)20-6-8-21(9-7-20)17(22)14(2)24-12-15-5-3-4-10-23-15/h11,14-15H,3-10,12H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyJRBFLHCNUAIEHH-CABCVRRESA-N
MW336.44 g/mol
LogP1.34
Rot. Bonds5

About (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one

(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one (PubChem CID 99789190) has the molecular formula C17H28N4O3 and a molecular weight of 336.44 g/mol. Its IUPAC name is (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
PubChem CID99789190
Molecular FormulaC17H28N4O3
Molecular Weight336.44 g/mol
Exact Mass336.22
IUPAC Name(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
SMILESCc1cc(N2CCN(C(=O)[C@@H](C)OC[C@@H]3CCCCO3)CC2)n[nH]1
InChIInChI=1S/C17H28N4O3/c1-13-11-16(19-18-13)20-6-8-21(9-7-20)17(22)14(2)24-12-15-5-3-4-10-23-15/h11,14-15H,3-10,12H2,1-2H3,(H,18,19)/t14-,15+/m1/s1
InChIKeyJRBFLHCNUAIEHH-CABCVRRESA-N
XLogP1.34
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 95176482
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
(2S)-2-[[(2R)-oxolan-2-yl]methoxy]-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-1-one
CID 100843241
(2R)-1-[4-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]propan-1-one
CID 96504057
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
[(2S,3R)-2-methyloxan-3-yl]-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]methanone
CID 129401181
(2S)-2-[[(2S)-oxan-2-yl]methoxy]-1-(3-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propan-1-one
CID 95323324
(2S)-1-[4-[(6-methylpyridazin-3-yl)amino]piperidin-1-yl]-2-[[(2S)-oxolan-2-yl]methoxy]propan-1-one
CID 95339500
(2R)-1-[4-(2-methyl-1H-indol-3-yl)piperidin-1-yl]-2-[[(2R)-oxolan-2-yl]methoxy]propan-1-one
CID 52537917
1-(3-aminopiperidin-1-yl)-2-(oxan-2-ylmethoxy)propan-1-one;hydrochloride
CID 119381744
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one?
The IUPAC name of (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one (CID 99789190) is (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one.
What is the SMILES notation for (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one?
The canonical SMILES for (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one is Cc1cc(N2CCN(C(=O)[C@@H](C)OC[C@@H]3CCCCO3)CC2)n[nH]1.
What is the InChIKey of (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one?
The InChIKey is JRBFLHCNUAIEHH-CABCVRRESA-N. The full InChI is InChI=1S/C17H28N4O3/c1-13-11-16(19-18-13)20-6-8-21(9-7-20)17(22)14(2)24-12-15-5-3-4-10-23-15/h11,14-15H,3-10,12H2,1-2H3,(H,18,19)/t14-,15+/m1/s1.
What are the key properties of (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one?
(2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one has a molecular weight of 336.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(5-methyl-1H-pyrazol-3-yl)piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one is sourced from PubChem (CID 99789190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).