[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

C16H21N9O7S — CID 135213610

IUPAC[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H21N9O7S/c1-21(2)15(27)12-11-9(8-6-24(12)16(28)25(8)32-33(29,30)31)10(20-22(11)3)14(26)19-7-5-18-23(4)13(7)17/h5,8,12H,6,17H2,1-4H3,(H,19,26)(H,29,30,31)
InChIKeyRYUDORNDEAQZES-UHFFFAOYSA-N
MW483.47 g/mol
LogP-1.36
Rot. Bonds5

About [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate

[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (PubChem CID 135213610) has the molecular formula C16H21N9O7S and a molecular weight of 483.47 g/mol. Its IUPAC name is [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.

Molecular Properties

Compound Name[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
PubChem CID135213610
Molecular FormulaC16H21N9O7S
Molecular Weight483.47 g/mol
Exact Mass483.13
IUPAC Name[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate
SMILESCN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)O
InChIInChI=1S/C16H21N9O7S/c1-21(2)15(27)12-11-9(8-6-24(12)16(28)25(8)32-33(29,30)31)10(20-22(11)3)14(26)19-7-5-18-23(4)13(7)17/h5,8,12H,6,17H2,1-4H3,(H,19,26)(H,29,30,31)
InChIKeyRYUDORNDEAQZES-UHFFFAOYSA-N
XLogP-1.36
TPSA198.22 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.47
LogP ≤ 5-1.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The IUPAC name of [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate (CID 135213610) is [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate.
What is the SMILES notation for [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The canonical SMILES for [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is CN(C)C(=O)C1c2c(c(C(=O)Nc3cnn(C)c3N)nn2C)C2CN1C(=O)N2OS(=O)(=O)O.
What is the InChIKey of [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
The InChIKey is RYUDORNDEAQZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N9O7S/c1-21(2)15(27)12-11-9(8-6-24(12)16(28)25(8)32-33(29,30)31)10(20-22(11)3)14(26)19-7-5-18-23(4)13(7)17/h5,8,12H,6,17H2,1-4H3,(H,19,26)(H,29,30,31).
What are the key properties of [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate?
[3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate has a molecular weight of 483.47 g/mol, XLogP of -1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-amino-1-methylpyrazol-4-yl)carbamoyl]-7-(dimethylcarbamoyl)-5-methyl-9-oxo-4,5,8,10-tetrazatricyclo[6.2.1.02,6]undeca-2(6),3-dien-10-yl] hydrogen sulfate is sourced from PubChem (CID 135213610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).