ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

C20H17N5O3S — CID 1234722

IUPACethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn2c(=O)n(-c3ccccc3)nnc12
InChIInChI=1S/C20H17N5O3S/c1-2-28-19(26)16-17-21-23-24(15-11-7-4-8-12-15)20(27)25(17)22-18(16)29-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyAQLWXTHJGQQBDX-UHFFFAOYSA-N
MW407.46 g/mol
LogP2.74
Rot. Bonds6

About ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate

ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 1234722) has the molecular formula C20H17N5O3S and a molecular weight of 407.46 g/mol. Its IUPAC name is ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID1234722
Molecular FormulaC20H17N5O3S
Molecular Weight407.46 g/mol
Exact Mass407.11
IUPAC Nameethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1c(SCc2ccccc2)nn2c(=O)n(-c3ccccc3)nnc12
InChIInChI=1S/C20H17N5O3S/c1-2-28-19(26)16-17-21-23-24(15-11-7-4-8-12-15)20(27)25(17)22-18(16)29-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3
InChIKeyAQLWXTHJGQQBDX-UHFFFAOYSA-N
XLogP2.74
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 1234722) is ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CCOC(=O)c1c(SCc2ccccc2)nn2c(=O)n(-c3ccccc3)nnc12.
What is the InChIKey of ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is AQLWXTHJGQQBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O3S/c1-2-28-19(26)16-17-21-23-24(15-11-7-4-8-12-15)20(27)25(17)22-18(16)29-13-14-9-5-3-6-10-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 407.46 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-benzylsulfanyl-4-oxo-3-phenylpyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 1234722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).