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

C21H22ClN3O — CID 59752604

IUPAC3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C21H22ClN3O/c1-26-18-4-2-3-15(13-18)14-25-20-10-12-23-11-9-19(20)21(24-25)16-5-7-17(22)8-6-16/h2-8,13,23H,9-12,14H2,1H3
InChIKeyMWSSJYBJPBKZJN-UHFFFAOYSA-N
MW367.88 g/mol
LogP3.95
Rot. Bonds4

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

3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (PubChem CID 59752604) has the molecular formula C21H22ClN3O and a molecular weight of 367.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
PubChem CID59752604
Molecular FormulaC21H22ClN3O
Molecular Weight367.88 g/mol
Exact Mass367.15
IUPAC Name3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
SMILESCOc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1
InChIInChI=1S/C21H22ClN3O/c1-26-18-4-2-3-15(13-18)14-25-20-10-12-23-11-9-19(20)21(24-25)16-5-7-17(22)8-6-16/h2-8,13,23H,9-12,14H2,1H3
InChIKeyMWSSJYBJPBKZJN-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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Related Compounds

3-[[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]methyl]phenol
CID 59752536
3-(4-chlorophenyl)-1-[(3-nitrophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 59752648
3-(4-chlorophenyl)-1-(2-phenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 59752588
3-(4-chlorophenyl)-1-[(3-fluoro-4-nitrosophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine
CID 89214087
1-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butan-2-one
CID 58150484
3-(4-chlorophenyl)-1-[(4-methylphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,3-c]azepine
CID 59752572
1-benzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-indazol-5-one
CID 67269636
1,5-dibenzyl-3-(4-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine
CID 11742503
4-[3-(4-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepin-1-yl]butanoic acid
CID 59752652
4-ethyl-3,5-bis(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]pyrazole
CID 19586315
3-[3-(3-methoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-c]pyridin-1-yl]propanenitrile
CID 82587904
3,5-bis(3-bromophenyl)-4-chloro-1-[(3-methoxyphenyl)methyl]pyrazole
CID 17025240

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The IUPAC name of 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine (CID 59752604) is 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The canonical SMILES for 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is COc1cccc(Cn2nc(-c3ccc(Cl)cc3)c3c2CCNCC3)c1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
The InChIKey is MWSSJYBJPBKZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O/c1-26-18-4-2-3-15(13-18)14-25-20-10-12-23-11-9-19(20)21(24-25)16-5-7-17(22)8-6-16/h2-8,13,23H,9-12,14H2,1H3.
What are the key properties of 3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine?
3-(4-chlorophenyl)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-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)-1-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[4,5-d]azepine is sourced from PubChem (CID 59752604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).