2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

C10H13BrN4O4 — CID 781425

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C10H13BrN4O4/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-2-4-19-5-3-13/h2-6H2,1H3
InChIKeyUCEDPJZZMQHSMO-UHFFFAOYSA-N
MW333.14 g/mol
LogP0.72
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (PubChem CID 781425) has the molecular formula C10H13BrN4O4 and a molecular weight of 333.14 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
PubChem CID781425
Molecular FormulaC10H13BrN4O4
Molecular Weight333.14 g/mol
Exact Mass332.01
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C10H13BrN4O4/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-2-4-19-5-3-13/h2-6H2,1H3
InChIKeyUCEDPJZZMQHSMO-UHFFFAOYSA-N
XLogP0.72
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.14
LogP ≤ 50.72
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone (CID 781425) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The InChIKey is UCEDPJZZMQHSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN4O4/c1-7-9(11)10(15(17)18)12-14(7)6-8(16)13-2-4-19-5-3-13/h2-6H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone has a molecular weight of 333.14 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 781425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).