1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

C21H21Cl2N3O — CID 3992390

IUPAC1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccc(Cc2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)cc1
InChIInChI=1S/C21H21Cl2N3O/c1-27-16-8-5-14(6-9-16)12-19-17-4-2-3-11-24-21(17)26(25-19)20-10-7-15(22)13-18(20)23/h5-10,13,24H,2-4,11-12H2,1H3
InChIKeyBYFUIDVLUXQPND-UHFFFAOYSA-N
MW402.33 g/mol
LogP5.53
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine

1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3992390) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3992390
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCOc1ccc(Cc2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)cc1
InChIInChI=1S/C21H21Cl2N3O/c1-27-16-8-5-14(6-9-16)12-19-17-4-2-3-11-24-21(17)26(25-19)20-10-7-15(22)13-18(20)23/h5-10,13,24H,2-4,11-12H2,1H3
InChIKeyBYFUIDVLUXQPND-UHFFFAOYSA-N
XLogP5.53
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.33
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3967869
1-(2,4-difluorophenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5112174
1-(2,3-dimethylphenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4007186
1-(5-chloro-2-methoxyphenyl)-3-[(2,4-dichlorophenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3636470
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
1-(2-methoxyphenyl)-3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4664770
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-[(2-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3925290
1-(2-bromophenyl)-3-[(4-methoxyphenyl)methyl]-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4311604
1-(4-chloro-2-methylphenyl)-3-[(2-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3970487
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4024636
1-(5-chloro-2-methoxyphenyl)-3-(piperidin-1-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4280525
3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4032058

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3992390) is 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is COc1ccc(Cc2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)cc1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is BYFUIDVLUXQPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c1-27-16-8-5-14(6-9-16)12-19-17-4-2-3-11-24-21(17)26(25-19)20-10-7-15(22)13-18(20)23/h5-10,13,24H,2-4,11-12H2,1H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 402.33 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(4-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3992390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).