4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C24H18N4O3S — CID 2900180

IUPAC4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C24H18N4O3S/c29-20-15-32-23(17-11-13-19(14-12-17)28(30)31)21-22(16-7-3-1-4-8-16)26-27(24(21)25-20)18-9-5-2-6-10-18/h1-14,23H,15H2,(H,25,29)
InChIKeyDNXIKAOEJJCKGN-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.22
Rot. Bonds4

About 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 2900180) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID2900180
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESO=C1CSC(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1
InChIInChI=1S/C24H18N4O3S/c29-20-15-32-23(17-11-13-19(14-12-17)28(30)31)21-22(16-7-3-1-4-8-16)26-27(24(21)25-20)18-9-5-2-6-10-18/h1-14,23H,15H2,(H,25,29)
InChIKeyDNXIKAOEJJCKGN-UHFFFAOYSA-N
XLogP5.22
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.22
H-Bond Donors ≤ 51
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 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 2900180) is 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is O=C1CSC(c2ccc([N+](=O)[O-])cc2)c2c(-c3ccccc3)nn(-c3ccccc3)c2N1.
What is the InChIKey of 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is DNXIKAOEJJCKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-20-15-32-23(17-11-13-19(14-12-17)28(30)31)21-22(16-7-3-1-4-8-16)26-27(24(21)25-20)18-9-5-2-6-10-18/h1-14,23H,15H2,(H,25,29).
What are the key properties of 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 442.50 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1,3-diphenyl-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 2900180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).