3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile

C20H23N7O4S — CID 88970682

IUPAC3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCCCN1C(=O)C(/N=N/c2c(C#N)c(C)nn2-c2ccccc2)C(=O)N(CCC)S1(=O)=O
InChIInChI=1S/C20H23N7O4S/c1-4-11-25-19(28)17(20(29)26(12-5-2)32(25,30)31)22-23-18-16(13-21)14(3)24-27(18)15-9-7-6-8-10-15/h6-10,17H,4-5,11-12H2,1-3H3/b23-22+
InChIKeyVTIRZMXPIOOZHT-GHVJWSGMSA-N
MW457.52 g/mol
LogP2.24
Rot. Bonds7

About 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile

3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile (PubChem CID 88970682) has the molecular formula C20H23N7O4S and a molecular weight of 457.52 g/mol. Its IUPAC name is 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile
PubChem CID88970682
Molecular FormulaC20H23N7O4S
Molecular Weight457.52 g/mol
Exact Mass457.15
IUPAC Name3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile
SMILESCCCN1C(=O)C(/N=N/c2c(C#N)c(C)nn2-c2ccccc2)C(=O)N(CCC)S1(=O)=O
InChIInChI=1S/C20H23N7O4S/c1-4-11-25-19(28)17(20(29)26(12-5-2)32(25,30)31)22-23-18-16(13-21)14(3)24-27(18)15-9-7-6-8-10-15/h6-10,17H,4-5,11-12H2,1-3H3/b23-22+
InChIKeyVTIRZMXPIOOZHT-GHVJWSGMSA-N
XLogP2.24
TPSA141.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile?
The IUPAC name of 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile (CID 88970682) is 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile?
The canonical SMILES for 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile is CCCN1C(=O)C(/N=N/c2c(C#N)c(C)nn2-c2ccccc2)C(=O)N(CCC)S1(=O)=O.
What is the InChIKey of 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile?
The InChIKey is VTIRZMXPIOOZHT-GHVJWSGMSA-N. The full InChI is InChI=1S/C20H23N7O4S/c1-4-11-25-19(28)17(20(29)26(12-5-2)32(25,30)31)22-23-18-16(13-21)14(3)24-27(18)15-9-7-6-8-10-15/h6-10,17H,4-5,11-12H2,1-3H3/b23-22+.
What are the key properties of 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile?
3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile has a molecular weight of 457.52 g/mol, XLogP of 2.24, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-phenyl-5-[(1,1,3,5-tetraoxo-2,6-dipropyl-1,2,6-thiadiazinan-4-yl)diazenyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 88970682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).