1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine

C21H18ClN5 — CID 137174952

IUPAC1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
SMILESClc1cn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)cn1
InChIInChI=1S/C21H18ClN5/c22-20-13-26(14-23-20)18-8-9-19-16(10-18)6-7-17-11-24-27(21(17)25-19)12-15-4-2-1-3-5-15/h1-5,8-11,13-14,25H,6-7,12H2
InChIKeyIFSJVGUTBRAZHA-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.61
Rot. Bonds3

About 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine

1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine (PubChem CID 137174952) has the molecular formula C21H18ClN5 and a molecular weight of 375.86 g/mol. Its IUPAC name is 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine.

Molecular Properties

Compound Name1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
PubChem CID137174952
Molecular FormulaC21H18ClN5
Molecular Weight375.86 g/mol
Exact Mass375.13
IUPAC Name1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine
SMILESClc1cn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)cn1
InChIInChI=1S/C21H18ClN5/c22-20-13-26(14-23-20)18-8-9-19-16(10-18)6-7-17-11-24-27(21(17)25-19)12-15-4-2-1-3-5-15/h1-5,8-11,13-14,25H,6-7,12H2
InChIKeyIFSJVGUTBRAZHA-UHFFFAOYSA-N
XLogP4.61
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The IUPAC name of 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine (CID 137174952) is 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine.
What is the SMILES notation for 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The canonical SMILES for 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine is Clc1cn(-c2ccc3c(c2)CCc2cnn(Cc4ccccc4)c2N3)cn1.
What is the InChIKey of 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
The InChIKey is IFSJVGUTBRAZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5/c22-20-13-26(14-23-20)18-8-9-19-16(10-18)6-7-17-11-24-27(21(17)25-19)12-15-4-2-1-3-5-15/h1-5,8-11,13-14,25H,6-7,12H2.
What are the key properties of 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine?
1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine has a molecular weight of 375.86 g/mol, XLogP of 4.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-7-(4-chloroimidazol-1-yl)-5,10-dihydro-4H-pyrazolo[5,4-b][1]benzazepine is sourced from PubChem (CID 137174952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).