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

C17H12ClN5O2 — CID 86287525

IUPAC5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
InChIKeyUVLBAPBHAHFJSY-UHFFFAOYSA-N
MW353.77 g/mol
LogP4.51
Rot. Bonds2

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

5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 86287525) has the molecular formula C17H12ClN5O2 and a molecular weight of 353.77 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID86287525
Molecular FormulaC17H12ClN5O2
Molecular Weight353.77 g/mol
Exact Mass353.07
IUPAC Name5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22)
InChIKeyUVLBAPBHAHFJSY-UHFFFAOYSA-N
XLogP4.51
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.77
LogP ≤ 54.51
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-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 86287525) is 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is UVLBAPBHAHFJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O2/c1-9-15-17(22-21-9)19-14-7-6-10(23(24)25)8-12(14)16(20-15)11-4-2-3-5-13(11)18/h2-8H,1H3,(H2,19,21,22).
What are the key properties of 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 353.77 g/mol, XLogP of 4.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-methyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 86287525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).