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

C17H19F3N6 — CID 135759119

IUPAC2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C17H19F3N6/c1-24-5-7-26(8-6-24)16-12-10-25(2)23-15(12)21-13-4-3-11(17(18,19)20)9-14(13)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,21,23)
InChIKeyMJDDCQXVUIFPIZ-UHFFFAOYSA-N
MW364.38 g/mol
LogP2.82
Rot. Bonds

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

2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759119) has the molecular formula C17H19F3N6 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759119
Molecular FormulaC17H19F3N6
Molecular Weight364.38 g/mol
Exact Mass364.16
IUPAC Name2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)cc32)CC1
InChIInChI=1S/C17H19F3N6/c1-24-5-7-26(8-6-24)16-12-10-25(2)23-15(12)21-13-4-3-11(17(18,19)20)9-14(13)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,21,23)
InChIKeyMJDDCQXVUIFPIZ-UHFFFAOYSA-N
XLogP2.82
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759119) is 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CN1CCN(C2=Nc3cc(C(F)(F)F)ccc3Nc3nn(C)cc32)CC1.
What is the InChIKey of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is MJDDCQXVUIFPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N6/c1-24-5-7-26(8-6-24)16-12-10-25(2)23-15(12)21-13-4-3-11(17(18,19)20)9-14(13)22-16/h3-4,9-10H,5-8H2,1-2H3,(H,21,23).
What are the key properties of 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 364.38 g/mol, XLogP of 2.82, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).