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

C21H22ClN3O — CID 24873025

IUPAC3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCOc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-26-20-5-3-2-4-16(20)14-25-21(15-6-8-17(22)9-7-15)18-10-12-23-13-11-19(18)24-25/h2-9,23H,10-14H2,1H3
InChIKeyADFYQGRRLMMKMO-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (PubChem CID 24873025) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
PubChem CID24873025
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine
SMILESCOc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2
InChIInChI=1S/C21H22ClN3O/c1-26-20-5-3-2-4-16(20)14-25-21(15-6-8-17(22)9-7-15)18-10-12-23-13-11-19(18)24-25/h2-9,23H,10-14H2,1H3
InChIKeyADFYQGRRLMMKMO-UHFFFAOYSA-N
XLogP3.95
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine (CID 24873025) is 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is COc1ccccc1Cn1nc2c(c1-c1ccc(Cl)cc1)CCNCC2.
What is the InChIKey of 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
The InChIKey is ADFYQGRRLMMKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-26-20-5-3-2-4-16(20)14-25-21(15-6-8-17(22)9-7-15)18-10-12-23-13-11-19(18)24-25/h2-9,23H,10-14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine?
3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine has a molecular weight of 367.88 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-d]azepine is sourced from PubChem (CID 24873025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).