1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

C11H16N4O5 — CID 106671484

IUPAC1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CC(O)C(O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-6-11(15(19)20)7(2)14(12-6)5-10(18)13-3-8(16)9(17)4-13/h8-9,16-17H,3-5H2,1-2H3
InChIKeyPANDQMPUBGKFFR-UHFFFAOYSA-N
MW284.27 g/mol
LogP-1.03
Rot. Bonds3

About 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone

1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 106671484) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID106671484
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CC(O)C(O)C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N4O5/c1-6-11(15(19)20)7(2)14(12-6)5-10(18)13-3-8(16)9(17)4-13/h8-9,16-17H,3-5H2,1-2H3
InChIKeyPANDQMPUBGKFFR-UHFFFAOYSA-N
XLogP-1.03
TPSA121.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,6R)-2,6-dimethylmorpholin-4-yl]-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 9395553
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
CID 749623
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl chloride
CID 83813704
ethyl 1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]piperidine-3-carboxylate
CID 51163970
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19531313
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 51215393
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
1-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55951627
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 19572614

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 106671484) is 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CC(O)C(O)C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is PANDQMPUBGKFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-6-11(15(19)20)7(2)14(12-6)5-10(18)13-3-8(16)9(17)4-13/h8-9,16-17H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 284.27 g/mol, XLogP of -1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 106671484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).