1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

C18H17ClN4 — CID 3975850

IUPAC1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3ccccn3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H17ClN4/c19-13-7-9-14(10-8-13)23-18-15(5-1-3-12-21-18)17(22-23)16-6-2-4-11-20-16/h2,4,6-11,21H,1,3,5,12H2
InChIKeyUGQZGWNCJTUVCH-UHFFFAOYSA-N
MW324.82 g/mol
LogP4.34
Rot. Bonds2

About 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine

1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3975850) has the molecular formula C18H17ClN4 and a molecular weight of 324.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3975850
Molecular FormulaC18H17ClN4
Molecular Weight324.82 g/mol
Exact Mass324.11
IUPAC Name1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESClc1ccc(-n2nc(-c3ccccn3)c3c2NCCCC3)cc1
InChIInChI=1S/C18H17ClN4/c19-13-7-9-14(10-8-13)23-18-15(5-1-3-12-21-18)17(22-23)16-6-2-4-11-20-16/h2,4,6-11,21H,1,3,5,12H2
InChIKeyUGQZGWNCJTUVCH-UHFFFAOYSA-N
XLogP4.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.82
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3975850) is 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Clc1ccc(-n2nc(-c3ccccn3)c3c2NCCCC3)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is UGQZGWNCJTUVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4/c19-13-7-9-14(10-8-13)23-18-15(5-1-3-12-21-18)17(22-23)16-6-2-4-11-20-16/h2,4,6-11,21H,1,3,5,12H2.
What are the key properties of 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 324.82 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-pyridin-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3975850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).