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

C11H15BrN4O4 — CID 2981042

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCOCC1
InChIInChI=1S/C11H15BrN4O4/c1-7-9(12)10(16(18)19)13-15(7)8(2)11(17)14-3-5-20-6-4-14/h8H,3-6H2,1-2H3
InChIKeyBSQLZEIOGKIFPN-UHFFFAOYSA-N
MW347.17 g/mol
LogP1.28
Rot. Bonds3

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (PubChem CID 2981042) has the molecular formula C11H15BrN4O4 and a molecular weight of 347.17 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
PubChem CID2981042
Molecular FormulaC11H15BrN4O4
Molecular Weight347.17 g/mol
Exact Mass346.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCOCC1
InChIInChI=1S/C11H15BrN4O4/c1-7-9(12)10(16(18)19)13-15(7)8(2)11(17)14-3-5-20-6-4-14/h8H,3-6H2,1-2H3
InChIKeyBSQLZEIOGKIFPN-UHFFFAOYSA-N
XLogP1.28
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 51.28
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-ylpropan-1-one?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one (CID 2981042) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCOCC1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
The InChIKey is BSQLZEIOGKIFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O4/c1-7-9(12)10(16(18)19)13-15(7)8(2)11(17)14-3-5-20-6-4-14/h8H,3-6H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-morpholin-4-ylpropan-1-one has a molecular weight of 347.17 g/mol, XLogP of 1.28, 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-ylpropan-1-one is sourced from PubChem (CID 2981042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).