4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine

C12H20N4O3 — CID 163737316

IUPAC4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine
SMILESCC(C)(CCN1CCOCC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O3/c1-12(2,3-4-14-5-7-19-8-6-14)15-10-11(9-13-15)16(17)18/h9-10H,3-8H2,1-2H3
InChIKeyLETBUHHZRFTEOB-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.25
Rot. Bonds5

About 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine

4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine (PubChem CID 163737316) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine.

Molecular Properties

Compound Name4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine
PubChem CID163737316
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine
SMILESCC(C)(CCN1CCOCC1)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H20N4O3/c1-12(2,3-4-14-5-7-19-8-6-14)15-10-11(9-13-15)16(17)18/h9-10H,3-8H2,1-2H3
InChIKeyLETBUHHZRFTEOB-UHFFFAOYSA-N
XLogP1.25
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.25
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'}

Analyze 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-morpholin-4-ylethyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19516114
1-N-methyl-3-N-(2-morpholin-4-ylethyl)-5-nitrobenzene-1,3-diamine
CID 80777688
4-(2-nitroethyl)morpholine
CID 66731033
4-[(1-methyl-5-nitroindol-3-yl)methyl]morpholine
CID 68612224
methyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 124527649
4-nitro-1-(2-phenylpropan-2-yl)pyrazole
CID 71259543
4-methoxy-2-methyl-2-(4-nitropyrazol-1-yl)butanoic acid
CID 115001116
ethyl 2-methyl-2-(4-nitropyrazol-1-yl)propanoate
CID 4773128
4-[2-(1-methyl-3-nitropyrazol-4-yl)ethyl]morpholine
CID 23852668
ethyl 1-(2-morpholin-4-ylethyl)-4-nitropyrrole-2-carboxylate
CID 59781140
(2R)-4-methyl-2-[[2-methyl-2-(4-nitropyrazol-1-yl)propanoyl]amino]pentanoic acid
CID 119364109
N-(3-morpholin-4-ylpropyl)-3-[(4-nitropyrazol-1-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 5303250

Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine?
The IUPAC name of 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine (CID 163737316) is 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine.
What is the SMILES notation for 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine?
The canonical SMILES for 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine is CC(C)(CCN1CCOCC1)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine?
The InChIKey is LETBUHHZRFTEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-12(2,3-4-14-5-7-19-8-6-14)15-10-11(9-13-15)16(17)18/h9-10H,3-8H2,1-2H3.
What are the key properties of 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine?
4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine has a molecular weight of 268.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-3-(4-nitropyrazol-1-yl)butyl]morpholine is sourced from PubChem (CID 163737316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).