methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate

C16H15N3O4S2 — CID 58357646

IUPACmethyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H15N3O4S2/c1-10-9-12(16(20)23-2)17-14-13(15(24-3)18-19(10)14)25(21,22)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyCDIDJPKLGAKCED-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.38
Rot. Bonds4

About methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 58357646) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID58357646
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Namemethyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(C)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H15N3O4S2/c1-10-9-12(16(20)23-2)17-14-13(15(24-3)18-19(10)14)25(21,22)11-7-5-4-6-8-11/h4-9H,1-3H3
InChIKeyCDIDJPKLGAKCED-UHFFFAOYSA-N
XLogP2.38
TPSA90.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 58357646) is methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(C)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is CDIDJPKLGAKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-10-9-12(16(20)23-2)17-14-13(15(24-3)18-19(10)14)25(21,22)11-7-5-4-6-8-11/h4-9H,1-3H3.
What are the key properties of methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 377.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 58357646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).