5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

C18H12ClN5O2 — CID 135484583

IUPAC5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESC=Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C18H12ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h2-9H,1H2,(H2,20,22,23)
InChIKeyBRRKYYGOWZBZCN-UHFFFAOYSA-N
MW365.78 g/mol
LogP4.84
Rot. Bonds3

About 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine

5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135484583) has the molecular formula C18H12ClN5O2 and a molecular weight of 365.78 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135484583
Molecular FormulaC18H12ClN5O2
Molecular Weight365.78 g/mol
Exact Mass365.07
IUPAC Name5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESC=Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C18H12ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h2-9H,1H2,(H2,20,22,23)
InChIKeyBRRKYYGOWZBZCN-UHFFFAOYSA-N
XLogP4.84
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.78
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135484583) is 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is C=Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is BRRKYYGOWZBZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h2-9H,1H2,(H2,20,22,23).
What are the key properties of 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 365.78 g/mol, XLogP of 4.84, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135484583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).