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

C14H12N6O7S — CID 11452555

IUPACethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C14H12N6O7S/c1-3-27-13(21)10-11-15-17-18(8-4-6-9(7-5-8)20(23)24)14(22)19(11)16-12(10)28(2,25)26/h4-7H,3H2,1-2H3
InChIKeySXIROTRUIRCSBF-UHFFFAOYSA-N
MW408.35 g/mol
LogP-0.24
Rot. Bonds5

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

ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (PubChem CID 11452555) has the molecular formula C14H12N6O7S and a molecular weight of 408.35 g/mol. Its IUPAC name is ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.

Molecular Properties

Compound Nameethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
PubChem CID11452555
Molecular FormulaC14H12N6O7S
Molecular Weight408.35 g/mol
Exact Mass408.05
IUPAC Nameethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
SMILESCCOC(=O)c1c(S(C)(=O)=O)nn2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nnc12
InChIInChI=1S/C14H12N6O7S/c1-3-27-13(21)10-11-15-17-18(8-4-6-9(7-5-8)20(23)24)14(22)19(11)16-12(10)28(2,25)26/h4-7H,3H2,1-2H3
InChIKeySXIROTRUIRCSBF-UHFFFAOYSA-N
XLogP-0.24
TPSA168.66 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.35
LogP ≤ 5-0.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The IUPAC name of ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate (CID 11452555) is ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate.
What is the SMILES notation for ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The canonical SMILES for ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is CCOC(=O)c1c(S(C)(=O)=O)nn2c(=O)n(-c3ccc([N+](=O)[O-])cc3)nnc12.
What is the InChIKey of ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
The InChIKey is SXIROTRUIRCSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6O7S/c1-3-27-13(21)10-11-15-17-18(8-4-6-9(7-5-8)20(23)24)14(22)19(11)16-12(10)28(2,25)26/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate?
ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate has a molecular weight of 408.35 g/mol, XLogP of -0.24, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methylsulfonyl-3-(4-nitrophenyl)-4-oxopyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate is sourced from PubChem (CID 11452555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).