methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate

C11H16N2O3S — CID 139229088

IUPACmethyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(SC)nn1C1CCOCC1
InChIInChI=1S/C11H16N2O3S/c1-15-11(14)9-7-10(17-2)12-13(9)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyQBZMSQAXJWPVAD-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.74
Rot. Bonds3

About methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate

methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate (PubChem CID 139229088) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate
PubChem CID139229088
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Namemethyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate
SMILESCOC(=O)c1cc(SC)nn1C1CCOCC1
InChIInChI=1S/C11H16N2O3S/c1-15-11(14)9-7-10(17-2)12-13(9)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyQBZMSQAXJWPVAD-UHFFFAOYSA-N
XLogP1.74
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate?
The IUPAC name of methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate (CID 139229088) is methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate.
What is the SMILES notation for methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate?
The canonical SMILES for methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate is COC(=O)c1cc(SC)nn1C1CCOCC1.
What is the InChIKey of methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate?
The InChIKey is QBZMSQAXJWPVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-15-11(14)9-7-10(17-2)12-13(9)8-3-5-16-6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate?
methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate has a molecular weight of 256.33 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methylsulfanyl-1-(oxan-4-yl)pyrazole-5-carboxylate is sourced from PubChem (CID 139229088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).