(1-propylpyrazol-4-yl)methyl methanesulfonate

C8H14N2O3S — CID 103572272

IUPAC(1-propylpyrazol-4-yl)methyl methanesulfonate
SMILESCCCn1cc(COS(C)(=O)=O)cn1
InChIInChI=1S/C8H14N2O3S/c1-3-4-10-6-8(5-9-10)7-13-14(2,11)12/h5-6H,3-4,7H2,1-2H3
InChIKeyOPGUMLJPBSTCFJ-UHFFFAOYSA-N
MW218.28 g/mol
LogP0.77
Rot. Bonds5

About (1-propylpyrazol-4-yl)methyl methanesulfonate

(1-propylpyrazol-4-yl)methyl methanesulfonate (PubChem CID 103572272) has the molecular formula C8H14N2O3S and a molecular weight of 218.28 g/mol. Its IUPAC name is (1-propylpyrazol-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-propylpyrazol-4-yl)methyl methanesulfonate
PubChem CID103572272
Molecular FormulaC8H14N2O3S
Molecular Weight218.28 g/mol
Exact Mass218.07
IUPAC Name(1-propylpyrazol-4-yl)methyl methanesulfonate
SMILESCCCn1cc(COS(C)(=O)=O)cn1
InChIInChI=1S/C8H14N2O3S/c1-3-4-10-6-8(5-9-10)7-13-14(2,11)12/h5-6H,3-4,7H2,1-2H3
InChIKeyOPGUMLJPBSTCFJ-UHFFFAOYSA-N
XLogP0.77
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 50.77
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

4,4-dimethyl-5-[4-(methylsulfonyloxymethyl)pyrazol-1-yl]pentanoic acid
CID 175432166
3-[3-methyl-4-[(1-propylpyrazol-4-yl)methyl]phenoxy]propyl methanesulfonate
CID 141085913
(1-propylpyrazol-4-yl)methanethiol
CID 103573669
1-ethylsulfonyl-4-[(1-propylpyrazol-4-yl)methyl]piperazine
CID 126787487
2-(4-fluoropyrazol-1-yl)ethyl methanesulfonate
CID 59191975
1-(1-ethylpyrazol-4-yl)-N-[(1-propylpyrazol-4-yl)methyl]methanamine
CID 122166789
4-methyl-3-methylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 75518391
2-methylsulfonyl-1-(1-propylpyrazol-4-yl)ethanol
CID 115601037
2-ethylsulfonyl-N-[(1-propylpyrazol-4-yl)methyl]aniline
CID 103571450
N-phenylmethoxy-1-(1-propylpyrazol-4-yl)methanamine
CID 103571612
2-methylsulfonyl-1-(1-propylpyrazol-4-yl)propan-1-ol
CID 114981633
3-methyl-N-[(1-propylpyrazol-4-yl)methyl]pentan-3-amine
CID 115632424

Frequently Asked Questions

What is the IUPAC name of (1-propylpyrazol-4-yl)methyl methanesulfonate?
The IUPAC name of (1-propylpyrazol-4-yl)methyl methanesulfonate (CID 103572272) is (1-propylpyrazol-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-propylpyrazol-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-propylpyrazol-4-yl)methyl methanesulfonate is CCCn1cc(COS(C)(=O)=O)cn1.
What is the InChIKey of (1-propylpyrazol-4-yl)methyl methanesulfonate?
The InChIKey is OPGUMLJPBSTCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O3S/c1-3-4-10-6-8(5-9-10)7-13-14(2,11)12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of (1-propylpyrazol-4-yl)methyl methanesulfonate?
(1-propylpyrazol-4-yl)methyl methanesulfonate has a molecular weight of 218.28 g/mol, XLogP of 0.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpyrazol-4-yl)methyl methanesulfonate is sourced from PubChem (CID 103572272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).