1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

C16H18N4O3 — CID 2982284

IUPAC1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(17-10)12(3)16(21)18-9-8-13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3
InChIKeyMBNLMEFDTDUAQC-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.56
Rot. Bonds3

About 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one

1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (PubChem CID 2982284) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
PubChem CID2982284
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one
SMILESCc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(17-10)12(3)16(21)18-9-8-13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3
InChIKeyMBNLMEFDTDUAQC-UHFFFAOYSA-N
XLogP2.56
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.56
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

N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
N-(2,3-dihydro-1H-inden-5-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetamide
CID 1225817
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3,4-dimethylphenyl)acetamide
CID 1251996
2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(4-isopropylphenyl)acetamide
CID 2235553
N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanehydrazide
CID 9665112
3-(3,5-Dimethylpyrazol-1-yl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 24790949
2-{4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}-N-(1H-indol-2-ylmethyl)acetamide
CID 843006
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 749118
N-benzyl-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)acetamide
CID 749622
N-benzyl-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 757109
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 2569967
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(2-fluorophenyl)methyl]acetamide
CID 841169

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one (CID 2982284) is 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is Cc1nn(C(C)C(=O)N2CCc3ccccc32)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
The InChIKey is MBNLMEFDTDUAQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-10-15(20(22)23)11(2)19(17-10)12(3)16(21)18-9-8-13-6-4-5-7-14(13)18/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one?
1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one has a molecular weight of 314.35 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydroindol-1-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)propan-1-one is sourced from PubChem (CID 2982284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).