3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C19H24ClN3 — CID 59752530

IUPAC3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(C3CCCCC3)c3c2CCNCC3)cc1
InChIInChI=1S/C19H24ClN3/c20-15-8-6-14(7-9-15)19-17-10-12-21-13-11-18(17)23(22-19)16-4-2-1-3-5-16/h6-9,16,21H,1-5,10-13H2
InChIKeyVOOOUVRJPDKFRL-UHFFFAOYSA-N
MW329.87 g/mol
LogP4.40
Rot. Bonds2

About 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 59752530) has the molecular formula C19H24ClN3 and a molecular weight of 329.87 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID59752530
Molecular FormulaC19H24ClN3
Molecular Weight329.87 g/mol
Exact Mass329.17
IUPAC Name3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(C3CCCCC3)c3c2CCNCC3)cc1
InChIInChI=1S/C19H24ClN3/c20-15-8-6-14(7-9-15)19-17-10-12-21-13-11-18(17)23(22-19)16-4-2-1-3-5-16/h6-9,16,21H,1-5,10-13H2
InChIKeyVOOOUVRJPDKFRL-UHFFFAOYSA-N
XLogP4.40
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.87
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 59752530) is 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is Clc1ccc(-c2nn(C3CCCCC3)c3c2CCNCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is VOOOUVRJPDKFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3/c20-15-8-6-14(7-9-15)19-17-10-12-21-13-11-18(17)23(22-19)16-4-2-1-3-5-16/h6-9,16,21H,1-5,10-13H2.
What are the key properties of 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 329.87 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 59752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).