5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide

C17H14ClN5O2 — CID 163153888

IUPAC5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([NH+]([O-])O)ccc1N2
InChIInChI=1S/C17H14ClN5O2/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/h2-8,23-24H,1H3,(H2,19,21,22)
InChIKeyOJMDRAICSHLDPS-UHFFFAOYSA-N
MW355.79 g/mol
LogP3.00
Rot. Bonds2

About 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide

5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide (PubChem CID 163153888) has the molecular formula C17H14ClN5O2 and a molecular weight of 355.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide.

Molecular Properties

Compound Name5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide
PubChem CID163153888
Molecular FormulaC17H14ClN5O2
Molecular Weight355.79 g/mol
Exact Mass355.08
IUPAC Name5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([NH+]([O-])O)ccc1N2
InChIInChI=1S/C17H14ClN5O2/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/h2-8,23-24H,1H3,(H2,19,21,22)
InChIKeyOJMDRAICSHLDPS-UHFFFAOYSA-N
XLogP3.00
TPSA100.80 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.79
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide?
The IUPAC name of 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide (CID 163153888) is 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide.
What is the SMILES notation for 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide?
The canonical SMILES for 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([NH+]([O-])O)ccc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide?
The InChIKey is OJMDRAICSHLDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5O2/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/h2-8,23-24H,1H3,(H2,19,21,22).
What are the key properties of 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide?
5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide has a molecular weight of 355.79 g/mol, XLogP of 3.00, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide is sourced from PubChem (CID 163153888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).