[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol

C17H12ClN5O3 — CID 135409554

IUPAC[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1CO)N2
InChIInChI=1S/C17H12ClN5O3/c18-12-4-2-1-3-10(12)15-11-7-9(23(25)26)5-6-13(11)19-17-16(20-15)14(8-24)21-22-17/h1-7,24H,8H2,(H2,19,21,22)
InChIKeyGXLFFMIVIQILFQ-UHFFFAOYSA-N
MW369.77 g/mol
LogP3.69
Rot. Bonds3

About [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol

[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol (PubChem CID 135409554) has the molecular formula C17H12ClN5O3 and a molecular weight of 369.77 g/mol. Its IUPAC name is [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol.

Molecular Properties

Compound Name[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol
PubChem CID135409554
Molecular FormulaC17H12ClN5O3
Molecular Weight369.77 g/mol
Exact Mass369.06
IUPAC Name[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1CO)N2
InChIInChI=1S/C17H12ClN5O3/c18-12-4-2-1-3-10(12)15-11-7-9(23(25)26)5-6-13(11)19-17-16(20-15)14(8-24)21-22-17/h1-7,24H,8H2,(H2,19,21,22)
InChIKeyGXLFFMIVIQILFQ-UHFFFAOYSA-N
XLogP3.69
TPSA116.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 53.69
H-Bond Donors ≤ 53
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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Related Compounds

PharmaGSID_48505
CID 86287525
Sdccgrch-0000005.P001
CID 135484603
5-(2-Chlorophenyl)-7-nitro-3-(trifluoromethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002664
5-(2-Chlorophenyl)-7-nitro-3-phenyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002665
5-(2-Chlorophenyl)-7-nitro-3-(2-phenylethyl)-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 136002525
[5-(2-Chlorophenyl)-7-fluoro-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-8-yl]methanol
CID 136507394
5-(2-Chlorophenyl)-3-ethenyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135484583
5-(2-Chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135494361
5-(2-Chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
CID 135515476
5-(2-chlorophenyl)-N-hydroxy-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine oxide
CID 163153888
N-[5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-yl]-N-oxidohydroxylamine
CID 163153889

Frequently Asked Questions

What is the IUPAC name of [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol?
The IUPAC name of [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol (CID 135409554) is [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol.
What is the SMILES notation for [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol?
The canonical SMILES for [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1CO)N2.
What is the InChIKey of [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol?
The InChIKey is GXLFFMIVIQILFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClN5O3/c18-12-4-2-1-3-10(12)15-11-7-9(23(25)26)5-6-13(11)19-17-16(20-15)14(8-24)21-22-17/h1-7,24H,8H2,(H2,19,21,22).
What are the key properties of [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol?
[5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol has a molecular weight of 369.77 g/mol, XLogP of 3.69, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-chlorophenyl)-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-3-yl]methanol is sourced from PubChem (CID 135409554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).