ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

C12H20N4O4S — CID 136709588

IUPACethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(S(C)(=O)=O)c(NC)nn2C1C
InChIInChI=1S/C12H20N4O4S/c1-5-20-12(17)8-6-14-11-9(21(4,18)19)10(13-3)15-16(11)7(8)2/h7-8,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyNTWXMWWQCLKLDX-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.49
Rot. Bonds4

About ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate

ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 136709588) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID136709588
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Nameethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCOC(=O)C1CNc2c(S(C)(=O)=O)c(NC)nn2C1C
InChIInChI=1S/C12H20N4O4S/c1-5-20-12(17)8-6-14-11-9(21(4,18)19)10(13-3)15-16(11)7(8)2/h7-8,14H,5-6H2,1-4H3,(H,13,15)
InChIKeyNTWXMWWQCLKLDX-UHFFFAOYSA-N
XLogP0.49
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate (CID 136709588) is ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is CCOC(=O)C1CNc2c(S(C)(=O)=O)c(NC)nn2C1C.
What is the InChIKey of ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NTWXMWWQCLKLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-5-20-12(17)8-6-14-11-9(21(4,18)19)10(13-3)15-16(11)7(8)2/h7-8,14H,5-6H2,1-4H3,(H,13,15).
What are the key properties of ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methyl-2-(methylamino)-3-methylsulfonyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 136709588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).