2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile

C28H26N6O — CID 167151623

IUPAC2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(N3CCNCC3)ccc1CC2
InChIInChI=1S/C28H26N6O/c29-19-25-27(21-7-10-24(11-8-21)35-23-4-2-1-3-5-23)32-34-15-12-20-6-9-22(18-26(20)31-28(25)34)33-16-13-30-14-17-33/h1-11,18,30-31H,12-17H2
InChIKeyCFWBWWWJHIENHD-UHFFFAOYSA-N
MW462.56 g/mol
LogP4.92
Rot. Bonds4

About 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile

2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile (PubChem CID 167151623) has the molecular formula C28H26N6O and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile.

Molecular Properties

Compound Name2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile
PubChem CID167151623
Molecular FormulaC28H26N6O
Molecular Weight462.56 g/mol
Exact Mass462.22
IUPAC Name2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile
SMILESN#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(N3CCNCC3)ccc1CC2
InChIInChI=1S/C28H26N6O/c29-19-25-27(21-7-10-24(11-8-21)35-23-4-2-1-3-5-23)32-34-15-12-20-6-9-22(18-26(20)31-28(25)34)33-16-13-30-14-17-33/h1-11,18,30-31H,12-17H2
InChIKeyCFWBWWWJHIENHD-UHFFFAOYSA-N
XLogP4.92
TPSA78.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?
The IUPAC name of 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile (CID 167151623) is 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile.
What is the SMILES notation for 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?
The canonical SMILES for 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile is N#Cc1c(-c2ccc(Oc3ccccc3)cc2)nn2c1Nc1cc(N3CCNCC3)ccc1CC2.
What is the InChIKey of 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?
The InChIKey is CFWBWWWJHIENHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O/c29-19-25-27(21-7-10-24(11-8-21)35-23-4-2-1-3-5-23)32-34-15-12-20-6-9-22(18-26(20)31-28(25)34)33-16-13-30-14-17-33/h1-11,18,30-31H,12-17H2.
What are the key properties of 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile?
2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenoxyphenyl)-9-piperazin-1-yl-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepine-1-carbonitrile is sourced from PubChem (CID 167151623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).