7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

C16H19IN6 — CID 135759090

IUPAC7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(I)ccc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H19IN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-13-4-3-11(17)9-14(13)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeyAWTFPRSUYNRMKT-UHFFFAOYSA-N
MW422.27 g/mol
LogP2.41
Rot. Bonds

About 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine

7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759090) has the molecular formula C16H19IN6 and a molecular weight of 422.27 g/mol. Its IUPAC name is 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759090
Molecular FormulaC16H19IN6
Molecular Weight422.27 g/mol
Exact Mass422.07
IUPAC Name7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(I)ccc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C16H19IN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-13-4-3-11(17)9-14(13)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20)
InChIKeyAWTFPRSUYNRMKT-UHFFFAOYSA-N
XLogP2.41
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759090) is 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(I)ccc3Nc3nn(C)cc32)CC1.
What is the InChIKey of 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is AWTFPRSUYNRMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN6/c1-21-5-7-23(8-6-21)16-12-10-22(2)20-15(12)18-13-4-3-11(17)9-14(13)19-16/h3-4,9-10H,5-8H2,1-2H3,(H,18,20).
What are the key properties of 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 422.27 g/mol, XLogP of 2.41, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-2-methyl-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).