2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone

C10H13N5O6 — CID 2860602

IUPAC2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C10H13N5O6/c1-7-9(14(17)18)10(15(19)20)11-13(7)6-8(16)12-2-4-21-5-3-12/h2-6H2,1H3
InChIKeyFBECGLOQAVXFRZ-UHFFFAOYSA-N
MW299.24 g/mol
LogP-0.13
Rot. Bonds4

About 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone

2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone (PubChem CID 2860602) has the molecular formula C10H13N5O6 and a molecular weight of 299.24 g/mol. Its IUPAC name is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
PubChem CID2860602
Molecular FormulaC10H13N5O6
Molecular Weight299.24 g/mol
Exact Mass299.09
IUPAC Name2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone
SMILESCc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCOCC1
InChIInChI=1S/C10H13N5O6/c1-7-9(14(17)18)10(15(19)20)11-13(7)6-8(16)12-2-4-21-5-3-12/h2-6H2,1H3
InChIKeyFBECGLOQAVXFRZ-UHFFFAOYSA-N
XLogP-0.13
TPSA133.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.24
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

2-(4-Chloro-5-methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099436
4-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 674776
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3145049
4-({4-nitro-3,5-dimethyl-1H-pyrazol-1-yl}acetyl)morpholine
CID 749623
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 3099445
N-butyl-2-(5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetamide
CID 3104807
2-(3,5-Dimethyl-4-nitro-pyrazol-1-yl)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 749080
4-[2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanoyl]morpholine
CID 2983582
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-N-propyl-acetamide
CID 3104806
2-(5-Methyl-3,4-dinitro-pyrazol-1-yl)-1-piperidin-1-yl-ethanone
CID 566403
ethyl (5-methyl-3,4-dinitro-1H-pyrazol-1-yl)acetate
CID 3104805
2-(4-Bromo-5-methyl-3-nitropyrazolyl)-1-morpholin-4-ylethan-1-one
CID 781425

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The IUPAC name of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone (CID 2860602) is 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The canonical SMILES for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone is Cc1c([N+](=O)[O-])c([N+](=O)[O-])nn1CC(=O)N1CCOCC1.
What is the InChIKey of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone?
The InChIKey is FBECGLOQAVXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O6/c1-7-9(14(17)18)10(15(19)20)11-13(7)6-8(16)12-2-4-21-5-3-12/h2-6H2,1H3.
What are the key properties of 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone?
2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone has a molecular weight of 299.24 g/mol, XLogP of -0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-3,4-dinitropyrazol-1-yl)-1-morpholin-4-ylethanone is sourced from PubChem (CID 2860602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).