[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol

C13H22N4O4 — CID 81209000

IUPAC[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol
SMILESCc1nn(C(C)C)c(N2CC(CO)OCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(19)20)10(4)14-16)15-5-11(6-18)21-7-9(15)3/h8-9,11,18H,5-7H2,1-4H3
InChIKeyORHFEXPMFYKXRQ-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.27
Rot. Bonds4

About [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol

[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol (PubChem CID 81209000) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol.

Molecular Properties

Compound Name[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol
PubChem CID81209000
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol
SMILESCc1nn(C(C)C)c(N2CC(CO)OCC2C)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(19)20)10(4)14-16)15-5-11(6-18)21-7-9(15)3/h8-9,11,18H,5-7H2,1-4H3
InChIKeyORHFEXPMFYKXRQ-UHFFFAOYSA-N
XLogP1.27
TPSA93.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[5-methyl-4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)morpholin-2-yl]methanol
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[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanol
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[5-methyl-4-(5-nitropyrimidin-2-yl)morpholin-2-yl]methanol
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[5-methyl-4-(4-nitro-2-pyridinyl)morpholin-2-yl]methanol
CID 81219361
[5-methyl-4-[3-(methylamino)-5-nitrophenyl]morpholin-2-yl]methanol
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[4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-3-yl]methanamine
CID 114961739
[4-[4-[(cyclopropylamino)methyl]-1,3-dimethylpyrazol-5-yl]-5-methylmorpholin-2-yl]methanol
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4-methyl-1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-ol
CID 81115410
[4-(4-bromo-2-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81218880
[4-(2,3-difluoro-6-nitrophenyl)-5-methylmorpholin-2-yl]methanol
CID 81219444
2-[1-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)piperidin-4-yl]ethanamine
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Frequently Asked Questions

What is the IUPAC name of [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol?
The IUPAC name of [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol (CID 81209000) is [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol.
What is the SMILES notation for [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol?
The canonical SMILES for [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol is Cc1nn(C(C)C)c(N2CC(CO)OCC2C)c1[N+](=O)[O-].
What is the InChIKey of [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol?
The InChIKey is ORHFEXPMFYKXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-8(2)16-13(12(17(19)20)10(4)14-16)15-5-11(6-18)21-7-9(15)3/h8-9,11,18H,5-7H2,1-4H3.
What are the key properties of [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol?
[5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol has a molecular weight of 298.34 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-4-(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)morpholin-2-yl]methanol is sourced from PubChem (CID 81209000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).