[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol

C13H22N4O4 — CID 106299616

IUPAC[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
SMILESCCCc1nn(C)c(NC2(CO)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-3-4-10-11(17(19)20)12(16(2)15-10)14-13(9-18)5-7-21-8-6-13/h14,18H,3-9H2,1-2H3
InChIKeyOFKACTWKHRRTIL-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.23
Rot. Bonds6

About [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol

[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol (PubChem CID 106299616) has the molecular formula C13H22N4O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol.

Molecular Properties

Compound Name[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
PubChem CID106299616
Molecular FormulaC13H22N4O4
Molecular Weight298.34 g/mol
Exact Mass298.16
IUPAC Name[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol
SMILESCCCc1nn(C)c(NC2(CO)CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C13H22N4O4/c1-3-4-10-11(17(19)20)12(16(2)15-10)14-13(9-18)5-7-21-8-6-13/h14,18H,3-9H2,1-2H3
InChIKeyOFKACTWKHRRTIL-UHFFFAOYSA-N
XLogP1.23
TPSA102.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.23
H-Bond Donors ≤ 52
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

1-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]cyclopentane-1-carboxylic acid
CID 66016287
1-methyl-N-(1-methylcyclopentyl)-4-nitro-3-propylpyrazol-5-amine
CID 66017867
2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]ethanol
CID 66017659
2-[1-[(3-ethyl-1-methyl-4-nitropyrazol-5-yl)amino]cyclobutyl]acetic acid
CID 79845508
N-(2,2-dimethylcyclopropyl)-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66018457
N-cyclobutyl-1-methyl-4-nitro-3-propylpyrazol-5-amine
CID 66017295
2-methyl-3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propan-1-ol
CID 66019630
3-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]butanoic acid
CID 66016089
[4-[3-(methylamino)-2-nitroanilino]oxan-4-yl]methanol
CID 106301126
N-methyl-2-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]propanamide
CID 66018839
N'-(1-methyl-4-nitro-3-propylpyrazol-5-yl)ethane-1,2-diamine
CID 66016680
1-methyl-N-(3-methylbut-2-enyl)-4-nitro-3-propylpyrazol-5-amine
CID 106191284

Frequently Asked Questions

What is the IUPAC name of [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol?
The IUPAC name of [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol (CID 106299616) is [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol.
What is the SMILES notation for [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol?
The canonical SMILES for [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol is CCCc1nn(C)c(NC2(CO)CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol?
The InChIKey is OFKACTWKHRRTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O4/c1-3-4-10-11(17(19)20)12(16(2)15-10)14-13(9-18)5-7-21-8-6-13/h14,18H,3-9H2,1-2H3.
What are the key properties of [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol?
[4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol has a molecular weight of 298.34 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-methyl-4-nitro-3-propylpyrazol-5-yl)amino]oxan-4-yl]methanol is sourced from PubChem (CID 106299616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).