1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

C14H14N4O3 — CID 4155575

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14N4O3/c1-10-6-11-4-2-3-5-13(11)17(10)14(19)9-16-8-12(7-15-16)18(20)21/h2-5,7-8,10H,6,9H2,1H3
InChIKeyQCAVJAWZOZRKJA-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.77
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 4155575) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID4155575
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESCC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1
InChIInChI=1S/C14H14N4O3/c1-10-6-11-4-2-3-5-13(11)17(10)14(19)9-16-8-12(7-15-16)18(20)21/h2-5,7-8,10H,6,9H2,1H3
InChIKeyQCAVJAWZOZRKJA-UHFFFAOYSA-N
XLogP1.77
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.77
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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 4155575) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is CC1Cc2ccccc2N1C(=O)Cn1cc([N+](=O)[O-])cn1.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is QCAVJAWZOZRKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-10-6-11-4-2-3-5-13(11)17(10)14(19)9-16-8-12(7-15-16)18(20)21/h2-5,7-8,10H,6,9H2,1H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 286.29 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4155575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).