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

C17H21FN6 — CID 135759109

IUPAC2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H21FN6/c1-3-24-11-13-16(21-24)19-14-5-4-12(18)10-15(14)20-17(13)23-8-6-22(2)7-9-23/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21)
InChIKeyJLYHIQOGBOUJJO-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.42
Rot. Bonds1

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

2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (PubChem CID 135759109) has the molecular formula C17H21FN6 and a molecular weight of 328.40 g/mol. Its IUPAC name is 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.

Molecular Properties

Compound Name2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
PubChem CID135759109
Molecular FormulaC17H21FN6
Molecular Weight328.40 g/mol
Exact Mass328.18
IUPAC Name2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine
SMILESCCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1
InChIInChI=1S/C17H21FN6/c1-3-24-11-13-16(21-24)19-14-5-4-12(18)10-15(14)20-17(13)23-8-6-22(2)7-9-23/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21)
InChIKeyJLYHIQOGBOUJJO-UHFFFAOYSA-N
XLogP2.42
TPSA48.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The IUPAC name of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine (CID 135759109) is 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine.
What is the SMILES notation for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The canonical SMILES for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is CCn1cc2c(n1)Nc1ccc(F)cc1N=C2N1CCN(C)CC1.
What is the InChIKey of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
The InChIKey is JLYHIQOGBOUJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6/c1-3-24-11-13-16(21-24)19-14-5-4-12(18)10-15(14)20-17(13)23-8-6-22(2)7-9-23/h4-5,10-11H,3,6-9H2,1-2H3,(H,19,21).
What are the key properties of 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine?
2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine has a molecular weight of 328.40 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-fluoro-4-(4-methylpiperazin-1-yl)-10H-pyrazolo[3,4-b][1,5]benzodiazepine is sourced from PubChem (CID 135759109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).