N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine

C17H13ClN5O2- — CID 163153889

IUPACN-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N([O-])O)ccc1N2
InChIInChI=1S/C17H13ClN5O2/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/h2-8,24H,1H3,(H2,19,21,22)/q-1
InChIKeyHAKOSYPPLKLLCW-UHFFFAOYSA-N
MW354.78 g/mol
LogP4.29
Rot. Bonds2

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

N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine (PubChem CID 163153889) has the molecular formula C17H13ClN5O2- and a molecular weight of 354.78 g/mol. Its IUPAC name is N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine
PubChem CID163153889
Molecular FormulaC17H13ClN5O2-
Molecular Weight354.78 g/mol
Exact Mass354.08
IUPAC NameN-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N([O-])O)ccc1N2
InChIInChI=1S/C17H13ClN5O2/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/h2-8,24H,1H3,(H2,19,21,22)/q-1
InChIKeyHAKOSYPPLKLLCW-UHFFFAOYSA-N
XLogP4.29
TPSA99.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.78
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

PharmaGSID_48505
CID 86287525
5-(2-Chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine
CID 135444580
5-(2-Chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002545
N-(5-(2-chlorophenyl)-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepin-7-yl)acetamide
CID 136002662
Sdccgrch-0000136.P001
CID 136002663
[5-(2-Chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol
CID 135409554
7-Fluoro-3-methyl-5-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135484509
Sdccgrch-0000005.P001
CID 135484603
N-[5-(2-chlorophenyl)-1,10-dihydropyrazolo[5,4-b][1,4]benzodiazepin-7-yl]methanesulfonamide
CID 136002499
5-(2-Chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine-3-carboxamide
CID 136002523
Sdccgrch-0000120.P001
CID 136002526
5-(2-Chlorophenyl)-7-nitro-3-pyridin-4-yl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002527

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine?
The IUPAC name of N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine (CID 163153889) is N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine.
What is the SMILES notation for N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine?
The canonical SMILES for N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N([O-])O)ccc1N2.
What is the InChIKey of N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine?
The InChIKey is HAKOSYPPLKLLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN5O2/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/h2-8,24H,1H3,(H2,19,21,22)/q-1.
What are the key properties of N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine?
N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine has a molecular weight of 354.78 g/mol, XLogP of 4.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine is sourced from PubChem (CID 163153889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).