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

C22H24ClN3O2 — CID 58150480

IUPAC3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1OC
InChIInChI=1S/C22H24ClN3O2/c1-27-20-8-3-15(13-21(20)28-2)14-26-19-10-12-24-11-9-18(19)22(25-26)16-4-6-17(23)7-5-16/h3-8,13,24H,9-12,14H2,1-2H3
InChIKeyKPQHHKUMDASVJL-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.96
Rot. Bonds5

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

3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 58150480) has the molecular formula C22H24ClN3O2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID58150480
Molecular FormulaC22H24ClN3O2
Molecular Weight397.91 g/mol
Exact Mass397.16
IUPAC Name3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1OC
InChIInChI=1S/C22H24ClN3O2/c1-27-20-8-3-15(13-21(20)28-2)14-26-19-10-12-24-11-9-18(19)22(25-26)16-4-6-17(23)7-5-16/h3-8,13,24H,9-12,14H2,1-2H3
InChIKeyKPQHHKUMDASVJL-UHFFFAOYSA-N
XLogP3.96
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 58150480) is 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is COc1ccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is KPQHHKUMDASVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O2/c1-27-20-8-3-15(13-21(20)28-2)14-26-19-10-12-24-11-9-18(19)22(25-26)16-4-6-17(23)7-5-16/h3-8,13,24H,9-12,14H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine has a molecular weight of 397.91 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[(3,4-dimethoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 58150480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).