ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C17H17N5O7S — CID 11224323

IUPACethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1ccc(-n2nnc3c(C(=O)OCC)c(S(C)(=O)=O)nn3c2=O)cc1
InChIInChI=1S/C17H17N5O7S/c1-4-28-15(23)10-6-8-11(9-7-10)21-17(25)22-13(18-20-21)12(16(24)29-5-2)14(19-22)30(3,26)27/h6-9H,4-5H2,1-3H3
InChIKeyIFQMIQXPYPLPLA-UHFFFAOYSA-N
MW435.42 g/mol
LogP0.03
Rot. Bonds6

About ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 11224323) has the molecular formula C17H17N5O7S and a molecular weight of 435.42 g/mol. Its IUPAC name is ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID11224323
Molecular FormulaC17H17N5O7S
Molecular Weight435.42 g/mol
Exact Mass435.08
IUPAC Nameethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1ccc(-n2nnc3c(C(=O)OCC)c(S(C)(=O)=O)nn3c2=O)cc1
InChIInChI=1S/C17H17N5O7S/c1-4-28-15(23)10-6-8-11(9-7-10)21-17(25)22-13(18-20-21)12(16(24)29-5-2)14(19-22)30(3,26)27/h6-9H,4-5H2,1-3H3
InChIKeyIFQMIQXPYPLPLA-UHFFFAOYSA-N
XLogP0.03
TPSA151.82 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.42
LogP ≤ 50.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 11224323) is ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CCOC(=O)c1ccc(-n2nnc3c(C(=O)OCC)c(S(C)(=O)=O)nn3c2=O)cc1.
What is the InChIKey of ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is IFQMIQXPYPLPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O7S/c1-4-28-15(23)10-6-8-11(9-7-10)21-17(25)22-13(18-20-21)12(16(24)29-5-2)14(19-22)30(3,26)27/h6-9H,4-5H2,1-3H3.
What are the key properties of ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 435.42 g/mol, XLogP of 0.03, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-ethoxycarbonylphenyl)-7-methylsulfonyl-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 11224323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).