2-(1-methylpyrazol-3-yl)ethyl methanesulfonate

C7H12N2O3S — CID 22611232

IUPAC2-(1-methylpyrazol-3-yl)ethyl methanesulfonate
SMILESCn1ccc(CCOS(C)(=O)=O)n1
InChIInChI=1S/C7H12N2O3S/c1-9-5-3-7(8-9)4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3
InChIKeyYFBCPWXQMXKQJT-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.06
Rot. Bonds4

About 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate

2-(1-methylpyrazol-3-yl)ethyl methanesulfonate (PubChem CID 22611232) has the molecular formula C7H12N2O3S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)ethyl methanesulfonate
PubChem CID22611232
Molecular FormulaC7H12N2O3S
Molecular Weight204.25 g/mol
Exact Mass204.06
IUPAC Name2-(1-methylpyrazol-3-yl)ethyl methanesulfonate
SMILESCn1ccc(CCOS(C)(=O)=O)n1
InChIInChI=1S/C7H12N2O3S/c1-9-5-3-7(8-9)4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3
InChIKeyYFBCPWXQMXKQJT-UHFFFAOYSA-N
XLogP-0.06
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpyrazol-3-yl)ethyl]ethanesulfonamide
CID 104626606
N-[2-(1-methylpyrazol-3-yl)ethyl]-1-methylsulfonylpropan-2-amine
CID 104629114
4-(1-methylpyrazol-3-yl)butan-2-ol
CID 82875953
1-(1-methylpyrazol-3-yl)-3-methylsulfonylbutan-2-one
CID 115793060
1-amino-4-(1-methylpyrazol-3-yl)butan-2-one
CID 82413753
2-methyl-4-(1-methylpyrazol-3-yl)butanal
CID 82870516
2-[5-[2-(methoxymethoxy)ethyl]-2-pyridinyl]ethyl methanesulfonate
CID 135153583
N-[(1-methylpyrazol-3-yl)methyl]ethanesulfonamide
CID 22207761
3-(3-bromopentyl)-1-methylpyrazole
CID 82877302
3-(4-chloro-3-methylbutyl)-1-methylpyrazole
CID 82870525
1-methyl-3-[(sulfamoylamino)methyl]pyrazole
CID 112548279
3-ethyl-1-methylpyrazole;propane
CID 170573719

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate?
The IUPAC name of 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate (CID 22611232) is 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate is Cn1ccc(CCOS(C)(=O)=O)n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate?
The InChIKey is YFBCPWXQMXKQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O3S/c1-9-5-3-7(8-9)4-6-12-13(2,10)11/h3,5H,4,6H2,1-2H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate?
2-(1-methylpyrazol-3-yl)ethyl methanesulfonate has a molecular weight of 204.25 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)ethyl methanesulfonate is sourced from PubChem (CID 22611232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).