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

C20H18Cl3N3 — CID 5126547

IUPAC1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C20H18Cl3N3/c1-12-15(21)6-4-7-18(12)26-20-14(5-2-3-10-24-20)19(25-26)13-8-9-16(22)17(23)11-13/h4,6-9,11,24H,2-3,5,10H2,1H3
InChIKeyGSADAOAIEFJUKR-UHFFFAOYSA-N
MW406.74 g/mol
LogP6.56
Rot. Bonds2

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

1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 5126547) has the molecular formula C20H18Cl3N3 and a molecular weight of 406.74 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID5126547
Molecular FormulaC20H18Cl3N3
Molecular Weight406.74 g/mol
Exact Mass405.06
IUPAC Name1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1c(Cl)cccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2
InChIInChI=1S/C20H18Cl3N3/c1-12-15(21)6-4-7-18(12)26-20-14(5-2-3-10-24-20)19(25-26)13-8-9-16(22)17(23)11-13/h4,6-9,11,24H,2-3,5,10H2,1H3
InChIKeyGSADAOAIEFJUKR-UHFFFAOYSA-N
XLogP6.56
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.74
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3916662
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3624418
3-(3,4-dichlorophenyl)-1-[2-(trifluoromethyl)phenyl]-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3650016
3-(5-chloro-2-methoxyphenyl)-1-(3-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5184758
1-(2-chlorophenyl)-3-(4-phenylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3903489
3-(3-bromophenyl)-1-(2-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4671899
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
1-(3-chloro-2-methylphenyl)-3-[3-(trifluoromethyl)phenyl]-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5022048
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
3-(3,4-dichlorophenyl)-1-(2-ethylphenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 5004042
1-(2,3-dimethylphenyl)-3-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5137397
3-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3950368

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 5126547) is 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1c(Cl)cccc1-n1nc(-c2ccc(Cl)c(Cl)c2)c2c1NCCCC2.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is GSADAOAIEFJUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3N3/c1-12-15(21)6-4-7-18(12)26-20-14(5-2-3-10-24-20)19(25-26)13-8-9-16(22)17(23)11-13/h4,6-9,11,24H,2-3,5,10H2,1H3.
What are the key properties of 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 406.74 g/mol, XLogP of 6.56, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 5126547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).