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

C17H20N4O3 — CID 51318914

IUPAC2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCC2c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19-10-6-9-15(19)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3
InChIKeyVSYZZVCZIVWRQS-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.77
Rot. Bonds4

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

2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone (PubChem CID 51318914) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
PubChem CID51318914
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCCC2c2ccccc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H20N4O3/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19-10-6-9-15(19)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3
InChIKeyVSYZZVCZIVWRQS-UHFFFAOYSA-N
XLogP2.77
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]-N-phenylpyrrolidine-2-carboxamide
CID 51113124
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
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
CID 95325819
1-[(2S)-2-phenylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 30664822
1-(2-phenylpyrrolidin-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 42940608
1-(azocan-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 40753587
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-methyl-N-(4-phenylcyclohexyl)acetamide
CID 55588793
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8852227
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 106671484
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 40681998
4-methyl-2-[2-[(2S)-2-(4-methylphenyl)pyrrolidin-1-yl]-2-oxoethyl]phthalazin-1-one
CID 39976417
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(3-phenylpropyl)acetamide
CID 2100313

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The IUPAC name of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone (CID 51318914) is 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The canonical SMILES for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone is Cc1nn(CC(=O)N2CCCC2c2ccccc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone?
The InChIKey is VSYZZVCZIVWRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12-17(21(23)24)13(2)20(18-12)11-16(22)19-10-6-9-15(19)14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3.
What are the key properties of 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone?
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone has a molecular weight of 328.37 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 51318914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).