3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one

C17H21N5O3 — CID 95325819

IUPAC3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCC[C@H]2c2ccccn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-12-17(22(24)25)13(2)21(19-12)11-8-16(23)20-10-5-7-15(20)14-6-3-4-9-18-14/h3-4,6,9,15H,5,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyCAVXYUDSAFGWBF-HNNXBMFYSA-N
MW343.39 g/mol
LogP2.56
Rot. Bonds5

About 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one

3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one (PubChem CID 95325819) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
PubChem CID95325819
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one
SMILESCc1nn(CCC(=O)N2CCC[C@H]2c2ccccn2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O3/c1-12-17(22(24)25)13(2)21(19-12)11-8-16(23)20-10-5-7-15(20)14-6-3-4-9-18-14/h3-4,6,9,15H,5,7-8,10-11H2,1-2H3/t15-/m0/s1
InChIKeyCAVXYUDSAFGWBF-HNNXBMFYSA-N
XLogP2.56
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 52.56
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-[(2R)-2-pyridin-2-ylpyrrolidin-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 94616521
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(2-phenylpyrrolidin-1-yl)ethanone
CID 51318914
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119652196
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119493827
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
CID 119381813
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 17020847
3-(2-methylbenzimidazol-1-yl)-1-(2-pyridin-2-ylpyrrolidin-1-yl)propan-1-one
CID 70770316
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
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one;hydrochloride
CID 119546989
3-(2-methylbenzimidazol-1-yl)-1-[(2S)-2-pyridin-2-ylpiperidin-1-yl]propan-1-one
CID 99947323

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one (CID 95325819) is 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one is Cc1nn(CCC(=O)N2CCC[C@H]2c2ccccn2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one?
The InChIKey is CAVXYUDSAFGWBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-17(22(24)25)13(2)21(19-12)11-8-16(23)20-10-5-7-15(20)14-6-3-4-9-18-14/h3-4,6,9,15H,5,7-8,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one?
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one has a molecular weight of 343.39 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-4-nitropyrazol-1-yl)-1-[(2S)-2-pyridin-2-ylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 95325819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).