(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

C12H18N4O4 — CID 51391159

IUPAC(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C12H18N4O4/c1-9(12(17)14-3-5-20-6-4-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeyNJWRZHOZMAXAJY-VIFPVBQESA-N
MW282.30 g/mol
LogP0.59
Rot. Bonds4

About (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one

(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 51391159) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID51391159
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)N1CCOCC1
InChIInChI=1S/C12H18N4O4/c1-9(12(17)14-3-5-20-6-4-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1
InChIKeyNJWRZHOZMAXAJY-VIFPVBQESA-N
XLogP0.59
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(1,5-dimethylpyrazol-4-yl)sulfonylpiperazin-1-yl]-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propan-1-one
CID 19540353
N-cycloheptyl-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4774730
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-[(1R)-1-[(2R)-oxolan-2-yl]ethyl]propanamide
CID 124763019
N-(1,3-benzodioxol-5-yl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 4775008
2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-N-(thiophen-2-ylmethyl)propanamide
CID 4774933
(2R)-N-(3-hydroxyphenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390828
1-(chloromethyl)-5-methyl-3-nitropyrazole
CID 7172341
ethyl (E)-3-[[2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanoyl]amino]but-2-enoate
CID 19568376
2-methyl-N-(4-methyl-2-nitrophenyl)-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19566686
(2R)-N-(2,5-difluorophenyl)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 51390873
2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 45154034
(2R)-2-methyl-3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 35527896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The IUPAC name of (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (CID 51391159) is (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is Cc1cc([N+](=O)[O-])nn1C[C@H](C)C(=O)N1CCOCC1.
What is the InChIKey of (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is NJWRZHOZMAXAJY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9(12(17)14-3-5-20-6-4-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3/t9-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
(2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 282.30 g/mol, XLogP of 0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-3-(5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is sourced from PubChem (CID 51391159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).