1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine

C16H20N4O4S — CID 23119949

IUPAC1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine
SMILESCn1ncc2c1CC(C)(C)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S/c1-16(2)7-8-19(15-11-17-18(3)14(15)10-16)25(23,24)13-6-4-5-12(9-13)20(21)22/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyXGIOYEOPTSDEBN-UHFFFAOYSA-N
MW364.43 g/mol
LogP2.50
Rot. Bonds3

About 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine

1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine (PubChem CID 23119949) has the molecular formula C16H20N4O4S and a molecular weight of 364.43 g/mol. Its IUPAC name is 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine.

Molecular Properties

Compound Name1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine
PubChem CID23119949
Molecular FormulaC16H20N4O4S
Molecular Weight364.43 g/mol
Exact Mass364.12
IUPAC Name1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine
SMILESCn1ncc2c1CC(C)(C)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H20N4O4S/c1-16(2)7-8-19(15-11-17-18(3)14(15)10-16)25(23,24)13-6-4-5-12(9-13)20(21)22/h4-6,9,11H,7-8,10H2,1-3H3
InChIKeyXGIOYEOPTSDEBN-UHFFFAOYSA-N
XLogP2.50
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine?
The IUPAC name of 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine (CID 23119949) is 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine.
What is the SMILES notation for 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine?
The canonical SMILES for 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine is Cn1ncc2c1CC(C)(C)CCN2S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine?
The InChIKey is XGIOYEOPTSDEBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4S/c1-16(2)7-8-19(15-11-17-18(3)14(15)10-16)25(23,24)13-6-4-5-12(9-13)20(21)22/h4-6,9,11H,7-8,10H2,1-3H3.
What are the key properties of 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine?
1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine has a molecular weight of 364.43 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,7-trimethyl-4-(3-nitrophenyl)sulfonyl-6,8-dihydro-5H-pyrazolo[4,5-b]azepine is sourced from PubChem (CID 23119949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).