[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate

C10H15N3O6S — CID 154618936

IUPAC[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nn(C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O6S/c1-20(16,17)19-7-8-9(13(14)15)6-12(11-8)10-4-2-3-5-18-10/h6,10H,2-5,7H2,1H3
InChIKeyXQOKWVDTGDYPQV-UHFFFAOYSA-N
MW305.31 g/mol
LogP0.97
Rot. Bonds5

About [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate

[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate (PubChem CID 154618936) has the molecular formula C10H15N3O6S and a molecular weight of 305.31 g/mol. Its IUPAC name is [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
PubChem CID154618936
Molecular FormulaC10H15N3O6S
Molecular Weight305.31 g/mol
Exact Mass305.07
IUPAC Name[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1nn(C2CCCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O6S/c1-20(16,17)19-7-8-9(13(14)15)6-12(11-8)10-4-2-3-5-18-10/h6,10H,2-5,7H2,1H3
InChIKeyXQOKWVDTGDYPQV-UHFFFAOYSA-N
XLogP0.97
TPSA113.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 50.97
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-Nitro-1-(oxan-2-yl)-1H-pyrazol-3-yl]methanol
CID 22477717
3-methyl-4-nitro-1-(tetrahydro-2H-pyran-2-yl)-1H-pyrazole
CID 85734794
[1-(2-Bromoethyl)-4-nitropyrazol-5-yl]methyl methanesulfonate
CID 141657290
Dimethoxy-methyl-[(1-methyl-4-nitropyrazol-3-yl)methoxy]-lambda4-sulfane
CID 145427867
(1-Methyl-4-nitropyrazol-5-yl)methyl methanesulfonate
CID 145428015
[1-(2-Cyclopropylethyl)-4-nitropyrazol-5-yl]methyl methanesulfonate
CID 145428074
1-Methyl-3-(methylsulfanyloxymethyl)-4-nitropyrazole
CID 146572415
(1-Methyl-4-nitropyrazol-3-yl)methyl methanesulfonate
CID 153281702
Methyl 4-nitro-1-(oxan-2-yl)pyrazole-3-carboximidate
CID 154998886
[1-(Oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 162683794
5-Methyl-4-nitro-1-(oxan-2-yl)pyrazole
CID 170357671
[4-Nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-3-yl]methyl methanesulfonate
CID 172269249

Frequently Asked Questions

What is the IUPAC name of [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate (CID 154618936) is [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate is CS(=O)(=O)OCc1nn(C2CCCCO2)cc1[N+](=O)[O-].
What is the InChIKey of [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The InChIKey is XQOKWVDTGDYPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O6S/c1-20(16,17)19-7-8-9(13(14)15)6-12(11-8)10-4-2-3-5-18-10/h6,10H,2-5,7H2,1H3.
What are the key properties of [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate has a molecular weight of 305.31 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 154618936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).