methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate

C7H10N2O2S — CID 151631715

IUPACmethyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)n[nH]c1C
InChIInChI=1S/C7H10N2O2S/c1-4-5(7(10)11-2)6(12-3)9-8-4/h1-3H3,(H,8,9)
InChIKeyQQQPOLHALYLNOD-UHFFFAOYSA-N
MW186.24 g/mol
LogP1.23
Rot. Bonds2

About methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate

methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate (PubChem CID 151631715) has the molecular formula C7H10N2O2S and a molecular weight of 186.24 g/mol. Its IUPAC name is methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
PubChem CID151631715
Molecular FormulaC7H10N2O2S
Molecular Weight186.24 g/mol
Exact Mass186.05
IUPAC Namemethyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate
SMILESCOC(=O)c1c(SC)n[nH]c1C
InChIInChI=1S/C7H10N2O2S/c1-4-5(7(10)11-2)6(12-3)9-8-4/h1-3H3,(H,8,9)
InChIKeyQQQPOLHALYLNOD-UHFFFAOYSA-N
XLogP1.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.24
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3,5-dimethyl-1H-pyrazole-4-carboxylate
CID 2753080
methyl 5-benzamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 3538603
methyl 2,4-dimethyl-6-methylsulfanylpyrimidine-5-carboxylate
CID 112725166
ethyl 5-hydrazinyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate;hydrochloride
CID 91666122
ethyl 5-acetamido-3-methylsulfanyl-1H-pyrazole-4-carboxylate
CID 71608134
methyl 5-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazole-4-carboxylate
CID 2744662
methyl 5-amino-3-methylsulfanyl-1,2-oxazole-4-carboxylate
CID 45089184
methyl 4-bromo-5-methyl-1H-pyrazole-3-carboxylate
CID 18526038
methyl 5-methyl-3-(phenoxymethyl)-1H-pyrazole-4-carboxylate
CID 2746179
methyl 3-(2-chlorobenzoyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 70433022
methyl 4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carboxylate
CID 135463590
dimethyl 3,6-dimethylpyridazine-4,5-dicarboxylate
CID 10878792

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The IUPAC name of methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate (CID 151631715) is methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate is COC(=O)c1c(SC)n[nH]c1C.
What is the InChIKey of methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
The InChIKey is QQQPOLHALYLNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2S/c1-4-5(7(10)11-2)6(12-3)9-8-4/h1-3H3,(H,8,9).
What are the key properties of methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate?
methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate has a molecular weight of 186.24 g/mol, XLogP of 1.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-3-methylsulfanyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 151631715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).