3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

C13H14ClN3 — CID 67268994

IUPAC3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C13H14ClN3/c14-10-3-1-9(2-4-10)13-11-5-7-15-8-6-12(11)16-17-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyXUSGHUMBOMVJHS-UHFFFAOYSA-N
MW247.73 g/mol
LogP2.42
Rot. Bonds1

About 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine

3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (PubChem CID 67268994) has the molecular formula C13H14ClN3 and a molecular weight of 247.73 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
PubChem CID67268994
Molecular FormulaC13H14ClN3
Molecular Weight247.73 g/mol
Exact Mass247.09
IUPAC Name3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2n[nH]c3c2CCNCC3)cc1
InChIInChI=1S/C13H14ClN3/c14-10-3-1-9(2-4-10)13-11-5-7-15-8-6-12(11)16-17-13/h1-4,15H,5-8H2,(H,16,17)
InChIKeyXUSGHUMBOMVJHS-UHFFFAOYSA-N
XLogP2.42
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.73
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine (CID 67268994) is 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is Clc1ccc(-c2n[nH]c3c2CCNCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
The InChIKey is XUSGHUMBOMVJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3/c14-10-3-1-9(2-4-10)13-11-5-7-15-8-6-12(11)16-17-13/h1-4,15H,5-8H2,(H,16,17).
What are the key properties of 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine has a molecular weight of 247.73 g/mol, XLogP of 2.42, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1,4,5,6,7,8-hexahydropyrazolo[4,5-d]azepine is sourced from PubChem (CID 67268994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).