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

C10H16N2O4S — CID 162683794

IUPAC[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn(C2CCCCO2)n1
InChIInChI=1S/C10H16N2O4S/c1-17(13,14)16-8-9-5-6-12(11-9)10-4-2-3-7-15-10/h5-6,10H,2-4,7-8H2,1H3
InChIKeyCPBYZEJBPNCKQF-UHFFFAOYSA-N
MW260.31 g/mol
LogP1.06
Rot. Bonds4

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

[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate (PubChem CID 162683794) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
PubChem CID162683794
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Name[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OCc1ccn(C2CCCCO2)n1
InChIInChI=1S/C10H16N2O4S/c1-17(13,14)16-8-9-5-6-12(11-9)10-4-2-3-7-15-10/h5-6,10H,2-4,7-8H2,1H3
InChIKeyCPBYZEJBPNCKQF-UHFFFAOYSA-N
XLogP1.06
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-nitro-1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate
CID 154618936
1-(oxan-2-yl)-3-[2-[2-(oxan-2-yloxy)ethoxy]ethyl]pyrazole
CID 156694753
3-chloro-1-(oxan-2-yl)pyrazole
CID 155895541
benzyl-[2-[1-(oxan-2-yl)pyrazol-3-yl]ethyl]carbamic acid
CID 86713080
ethyl 4-methyl-5-(methylsulfonyloxymethyl)-1-(oxan-2-yl)pyrazole-3-carboxylate
CID 177335512
3-(2,5-dihydropyrrol-1-yl)-1-(oxan-2-yl)pyrazole
CID 90437226
CID 163955786
CID 163955786
1-[(2S)-oxan-2-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 124635723
1-cyclohexyl-3-[(2-ethylphenoxy)methyl]pyrazole
CID 64779347
N-[2-[(1-cyclopentylpyrazol-3-yl)methoxy]ethyl]propan-2-amine
CID 64785550
[1-(oxan-2-yl)pyrazol-3-yl]-pyridin-4-ylmethanone
CID 163570904
ethyl-dimethyl-[2-(oxan-2-yl)pyrazol-3-yl]-λ4-sulfane
CID 153353020

Frequently Asked Questions

What is the IUPAC name of [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The IUPAC name of [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate (CID 162683794) is [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The canonical SMILES for [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate is CS(=O)(=O)OCc1ccn(C2CCCCO2)n1.
What is the InChIKey of [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
The InChIKey is CPBYZEJBPNCKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-17(13,14)16-8-9-5-6-12(11-9)10-4-2-3-7-15-10/h5-6,10H,2-4,7-8H2,1H3.
What are the key properties of [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate?
[1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate has a molecular weight of 260.31 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(oxan-2-yl)pyrazol-3-yl]methyl methanesulfonate is sourced from PubChem (CID 162683794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).