4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine

C28H21N5O2 — CID 3278303

IUPAC4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H21N5O2/c34-33(35)22-17-15-20(16-18-22)26-25-27(19-9-3-1-4-10-19)31-32(21-11-5-2-6-12-21)28(25)30-24-14-8-7-13-23(24)29-26/h1-18,26,29-30H
InChIKeyUWNZUKIHHDZWCO-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.71
Rot. Bonds4

About 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine

4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine (PubChem CID 3278303) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine.

Molecular Properties

Compound Name4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
PubChem CID3278303
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine
SMILESO=[N+]([O-])c1ccc(C2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1
InChIInChI=1S/C28H21N5O2/c34-33(35)22-17-15-20(16-18-22)26-25-27(19-9-3-1-4-10-19)31-32(21-11-5-2-6-12-21)28(25)30-24-14-8-7-13-23(24)29-26/h1-18,26,29-30H
InChIKeyUWNZUKIHHDZWCO-UHFFFAOYSA-N
XLogP6.71
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.71
H-Bond Donors ≤ 52
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-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine?
The IUPAC name of 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine (CID 3278303) is 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine.
What is the SMILES notation for 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine?
The canonical SMILES for 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine is O=[N+]([O-])c1ccc(C2Nc3ccccc3Nc3c2c(-c2ccccc2)nn3-c2ccccc2)cc1.
What is the InChIKey of 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine?
The InChIKey is UWNZUKIHHDZWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N5O2/c34-33(35)22-17-15-20(16-18-22)26-25-27(19-9-3-1-4-10-19)31-32(21-11-5-2-6-12-21)28(25)30-24-14-8-7-13-23(24)29-26/h1-18,26,29-30H.
What are the key properties of 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine?
4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine has a molecular weight of 459.51 g/mol, XLogP of 6.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenyl)-1,3-diphenyl-5,10-dihydro-4H-pyrazolo[4,5-c][1,5]benzodiazepine is sourced from PubChem (CID 3278303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).