2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone

C14H13BrN4O3 — CID 1257793

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C14H13BrN4O3/c1-9-13(15)14(19(21)22)16-18(9)8-12(20)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3
InChIKeyJPHDYFSQULZFGT-UHFFFAOYSA-N
MW365.19 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone (PubChem CID 1257793) has the molecular formula C14H13BrN4O3 and a molecular weight of 365.19 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
PubChem CID1257793
Molecular FormulaC14H13BrN4O3
Molecular Weight365.19 g/mol
Exact Mass364.02
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc21
InChIInChI=1S/C14H13BrN4O3/c1-9-13(15)14(19(21)22)16-18(9)8-12(20)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3
InChIKeyJPHDYFSQULZFGT-UHFFFAOYSA-N
XLogP2.45
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.19
LogP ≤ 52.45
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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone (CID 1257793) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc21.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone?
The InChIKey is JPHDYFSQULZFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4O3/c1-9-13(15)14(19(21)22)16-18(9)8-12(20)17-7-6-10-4-2-3-5-11(10)17/h2-5H,6-8H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone has a molecular weight of 365.19 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(2,3-dihydroindol-1-yl)ethanone is sourced from PubChem (CID 1257793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).