dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane

C8H15N3O5S — CID 145427867

IUPACdimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane
SMILESCOS(C)(OC)OCc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H15N3O5S/c1-10-5-8(11(12)13)7(9-10)6-16-17(4,14-2)15-3/h5H,6H2,1-4H3
InChIKeyJBFSMUHXUWOZSF-UHFFFAOYSA-N
MW265.29 g/mol
LogP1.32
Rot. Bonds6

About dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane

dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane (PubChem CID 145427867) has the molecular formula C8H15N3O5S and a molecular weight of 265.29 g/mol. Its IUPAC name is dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane.

Molecular Properties

Compound Namedimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane
PubChem CID145427867
Molecular FormulaC8H15N3O5S
Molecular Weight265.29 g/mol
Exact Mass265.07
IUPAC Namedimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane
SMILESCOS(C)(OC)OCc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C8H15N3O5S/c1-10-5-8(11(12)13)7(9-10)6-16-17(4,14-2)15-3/h5H,6H2,1-4H3
InChIKeyJBFSMUHXUWOZSF-UHFFFAOYSA-N
XLogP1.32
TPSA88.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.32
H-Bond Donors ≤ 50
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-Methyl-4-nitropyrazol-3-yl)methanol
CID 67076040
(1-methyl-4-nitro-1H-pyrazol-5-yl)methanol
CID 59812951
3-(Methoxymethyl)-1-methyl-4-nitropyrazole
CID 67308515
[4-nitro-2-(2-trimethylsilanyl-ethoxymethyl)-2H-pyrazol-3-yl]methanol
CID 68877661
(4-Nitro-1-propan-2-ylpyrazol-3-yl)methanol
CID 122515424
2-(5-Methyl-4-nitropyrazol-1-yl)ethyl methanesulfonate
CID 124193421
[1-[(5-Methyl-4-nitropyrazol-1-yl)methyl]cyclopropyl]methyl methanesulfonate
CID 135374637
[1-[(3-Methyl-4-nitropyrazol-1-yl)methyl]cyclopropyl]methyl methanesulfonate
CID 135374821
[3-(5-Methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate
CID 140943335
[3-(3-Methyl-4-nitropyrazol-1-yl)cyclobutyl] methanesulfonate
CID 140943555
[1-(2-Bromoethyl)-4-nitropyrazol-5-yl]methyl methanesulfonate
CID 141657290
2-(3-Methyl-4-nitropyrazol-1-yl)propyl methanesulfonate
CID 144894642

Frequently Asked Questions

What is the IUPAC name of dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane?
The IUPAC name of dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane (CID 145427867) is dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane.
What is the SMILES notation for dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane?
The canonical SMILES for dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane is COS(C)(OC)OCc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane?
The InChIKey is JBFSMUHXUWOZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O5S/c1-10-5-8(11(12)13)7(9-10)6-16-17(4,14-2)15-3/h5H,6H2,1-4H3.
What are the key properties of dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane?
dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane has a molecular weight of 265.29 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-λ4-sulfane is sourced from PubChem (CID 145427867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).