1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

C15H16N4O3 — CID 3335077

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C15H16N4O3/c1-10-8-14(19(21)22)16-17(10)9-15(20)18-11(2)7-12-5-3-4-6-13(12)18/h3-6,8,11H,7,9H2,1-2H3
InChIKeyBEMYWDQPZJVSPZ-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.08
Rot. Bonds3

About 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone

1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 3335077) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID3335077
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1c2ccccc2CC1C
InChIInChI=1S/C15H16N4O3/c1-10-8-14(19(21)22)16-17(10)9-15(20)18-11(2)7-12-5-3-4-6-13(12)18/h3-6,8,11H,7,9H2,1-2H3
InChIKeyBEMYWDQPZJVSPZ-UHFFFAOYSA-N
XLogP2.08
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.08
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-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 3335077) is 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1c2ccccc2CC1C.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is BEMYWDQPZJVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-10-8-14(19(21)22)16-17(10)9-15(20)18-11(2)7-12-5-3-4-6-13(12)18/h3-6,8,11H,7,9H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 300.32 g/mol, XLogP of 2.08, 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-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 3335077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).