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

C17H14ClN5 — CID 135444580

IUPAC5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIInChI=1S/C17H14ClN5/c1-9-15-17(23-22-9)20-14-7-6-10(19)8-12(14)16(21-15)11-4-2-3-5-13(11)18/h2-8H,19H2,1H3,(H2,20,22,23)
InChIKeyKOQSEURLFTUQRS-UHFFFAOYSA-N
MW323.79 g/mol
LogP4.18
Rot. Bonds1

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

5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine (PubChem CID 135444580) has the molecular formula C17H14ClN5 and a molecular weight of 323.79 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine
PubChem CID135444580
Molecular FormulaC17H14ClN5
Molecular Weight323.79 g/mol
Exact Mass323.09
IUPAC Name5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine
SMILESCc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2
InChIInChI=1S/C17H14ClN5/c1-9-15-17(23-22-9)20-14-7-6-10(19)8-12(14)16(21-15)11-4-2-3-5-13(11)18/h2-8H,19H2,1H3,(H2,20,22,23)
InChIKeyKOQSEURLFTUQRS-UHFFFAOYSA-N
XLogP4.18
TPSA79.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.79
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine?
The IUPAC name of 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine (CID 135444580) is 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine.
What is the SMILES notation for 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine?
The canonical SMILES for 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine is Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc(N)ccc1N2.
What is the InChIKey of 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine?
The InChIKey is KOQSEURLFTUQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN5/c1-9-15-17(23-22-9)20-14-7-6-10(19)8-12(14)16(21-15)11-4-2-3-5-13(11)18/h2-8H,19H2,1H3,(H2,20,22,23).
What are the key properties of 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine?
5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine has a molecular weight of 323.79 g/mol, XLogP of 4.18, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-methyl-2,10-dihydropyrazolo[3,4-b][1,4]benzodiazepin-7-amine is sourced from PubChem (CID 135444580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).