1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one

C12H18N4O4 — CID 4769356

IUPAC1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC(C)O1
InChIInChI=1S/C12H18N4O4/c1-9-6-14(7-10(2)20-9)12(17)3-4-15-8-11(5-13-15)16(18)19/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyNSVFNEMMHOLHCF-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.82
Rot. Bonds4

About 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one

1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one (PubChem CID 4769356) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
PubChem CID4769356
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
SMILESCC1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC(C)O1
InChIInChI=1S/C12H18N4O4/c1-9-6-14(7-10(2)20-9)12(17)3-4-15-8-11(5-13-15)16(18)19/h5,8-10H,3-4,6-7H2,1-2H3
InChIKeyNSVFNEMMHOLHCF-UHFFFAOYSA-N
XLogP0.82
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 ≤ 50.82
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-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 700883
1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]-2-(4-nitropyrazol-1-yl)ethanone
CID 102934181
6-[3-(4-nitropyrazol-1-yl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175651
1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-3-(4-nitroimidazol-1-yl)propan-1-one
CID 31704073
1-[4-(ethylaminomethyl)piperidin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one;hydrochloride
CID 119646157
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
CID 106672071
(6R)-2,2,6-trimethyl-N-[2-(4-nitropyrazol-1-yl)ethyl]morpholine-4-carboxamide
CID 124588364
1-[(2S)-2-methyl-2,3-dihydro-1,4-benzothiazin-4-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 97053553
methyl 3-(4-nitropyrazol-1-yl)propanoate
CID 4184227
1-(1,3-dimethyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one
CID 71975456
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94178820
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-nitropyrazol-1-yl)propan-1-one
CID 19558492

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one (CID 4769356) is 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one is CC1CN(C(=O)CCn2cc([N+](=O)[O-])cn2)CC(C)O1.
What is the InChIKey of 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is NSVFNEMMHOLHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-9-6-14(7-10(2)20-9)12(17)3-4-15-8-11(5-13-15)16(18)19/h5,8-10H,3-4,6-7H2,1-2H3.
What are the key properties of 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one?
1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 282.30 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylmorpholin-4-yl)-3-(4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 4769356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).