3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine

C21H22ClN3 — CID 59752588

IUPAC3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(CCc3ccccc3)c3c2CCNCC3)cc1
InChIInChI=1S/C21H22ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h1-9,23H,10-15H2
InChIKeyLBJWBUATSAWLNP-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.13
Rot. Bonds4

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

3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 59752588) has the molecular formula C21H22ClN3 and a molecular weight of 351.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID59752588
Molecular FormulaC21H22ClN3
Molecular Weight351.88 g/mol
Exact Mass351.15
IUPAC Name3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESClc1ccc(-c2nn(CCc3ccccc3)c3c2CCNCC3)cc1
InChIInChI=1S/C21H22ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h1-9,23H,10-15H2
InChIKeyLBJWBUATSAWLNP-UHFFFAOYSA-N
XLogP4.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.13
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-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 59752588) is 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is Clc1ccc(-c2nn(CCc3ccccc3)c3c2CCNCC3)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is LBJWBUATSAWLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3/c22-18-8-6-17(7-9-18)21-19-10-13-23-14-11-20(19)25(24-21)15-12-16-4-2-1-3-5-16/h1-9,23H,10-15H2.
What are the key properties of 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 351.88 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 59752588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).