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

C18H14ClN5O2 — CID 135515476

IUPAC5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C18H14ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h3-9H,2H2,1H3,(H2,20,22,23)
InChIKeyNUNQPXSQWJYPML-UHFFFAOYSA-N
MW367.80 g/mol
LogP4.76
Rot. Bonds3

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

5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (PubChem CID 135515476) has the molecular formula C18H14ClN5O2 and a molecular weight of 367.80 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
PubChem CID135515476
Molecular FormulaC18H14ClN5O2
Molecular Weight367.80 g/mol
Exact Mass367.08
IUPAC Name5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine
SMILESCCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2
InChIInChI=1S/C18H14ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h3-9H,2H2,1H3,(H2,20,22,23)
InChIKeyNUNQPXSQWJYPML-UHFFFAOYSA-N
XLogP4.76
TPSA96.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.80
LogP ≤ 54.76
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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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
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
3-Methyl-5-phenyl-2,10-dihydrobenzo[e]pyrazolo[4,3-b][1,4]diazepine
CID 136002530

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The IUPAC name of 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine (CID 135515476) is 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine.
What is the SMILES notation for 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The canonical SMILES for 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is CCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
The InChIKey is NUNQPXSQWJYPML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O2/c1-2-14-17-18(23-22-14)20-15-8-7-10(24(25)26)9-12(15)16(21-17)11-5-3-4-6-13(11)19/h3-9H,2H2,1H3,(H2,20,22,23).
What are the key properties of 5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine?
5-(2-chlorophenyl)-3-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine has a molecular weight of 367.80 g/mol, XLogP of 4.76, 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-ethyl-7-nitro-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepine is sourced from PubChem (CID 135515476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).