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

C19H14ClN5O2 — CID 135494361

IUPAC5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C1CC1)N2
InChIInChI=1S/C19H14ClN5O2/c20-14-4-2-1-3-12(14)17-13-9-11(25(26)27)7-8-15(13)21-19-18(22-17)16(23-24-19)10-5-6-10/h1-4,7-10H,5-6H2,(H2,21,23,24)
InChIKeyAVXKZBUGHPGGBG-UHFFFAOYSA-N
MW379.81 g/mol
LogP5.07
Rot. Bonds3

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

5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135494361) has the molecular formula C19H14ClN5O2 and a molecular weight of 379.81 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135494361
Molecular FormulaC19H14ClN5O2
Molecular Weight379.81 g/mol
Exact Mass379.08
IUPAC Name5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESO=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C1CC1)N2
InChIInChI=1S/C19H14ClN5O2/c20-14-4-2-1-3-12(14)17-13-9-11(25(26)27)7-8-15(13)21-19-18(22-17)16(23-24-19)10-5-6-10/h1-4,7-10H,5-6H2,(H2,21,23,24)
InChIKeyAVXKZBUGHPGGBG-UHFFFAOYSA-N
XLogP5.07
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.81
LogP ≤ 55.07
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-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135494361) is 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is O=[N+]([O-])c1ccc2c(c1)C(c1ccccc1Cl)=Nc1c(n[nH]c1C1CC1)N2.
What is the InChIKey of 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is AVXKZBUGHPGGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN5O2/c20-14-4-2-1-3-12(14)17-13-9-11(25(26)27)7-8-15(13)21-19-18(22-17)16(23-24-19)10-5-6-10/h1-4,7-10H,5-6H2,(H2,21,23,24).
What are the key properties of 5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-3-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 379.81 g/mol, XLogP of 5.07, 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-cyclopropyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135494361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).