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

C21H21Cl2N3 — CID 4024636

IUPAC1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1
InChIInChI=1S/C21H21Cl2N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-24-21(17)26(25-20)19-7-6-16(22)12-18(19)23/h6-7,9-12,24H,3-5,8H2,1-2H3
InChIKeyHPJOVJHOPWIAFT-UHFFFAOYSA-N
MW386.33 g/mol
LogP6.21
Rot. Bonds2

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

1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 4024636) has the molecular formula C21H21Cl2N3 and a molecular weight of 386.33 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID4024636
Molecular FormulaC21H21Cl2N3
Molecular Weight386.33 g/mol
Exact Mass385.11
IUPAC Name1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1
InChIInChI=1S/C21H21Cl2N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-24-21(17)26(25-20)19-7-6-16(22)12-18(19)23/h6-7,9-12,24H,3-5,8H2,1-2H3
InChIKeyHPJOVJHOPWIAFT-UHFFFAOYSA-N
XLogP6.21
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.33
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3253444
3-[1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepin-3-yl]-N,N-dimethylaniline
CID 4012686
1-(2,4-dichlorophenyl)-3-thiophen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3954664
1-(4-chloro-2-methylphenyl)-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3939751
1-(4-chloro-2-methylphenyl)-3-naphthalen-2-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3897753
3-(3,5-dimethylphenyl)-1-(3-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4544798
3-(4-bromophenyl)-1-(2,4-dichlorophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3972534
3-(4-chlorophenyl)-1-(2,4-difluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5131542
3-(3,5-dimethylphenyl)-1-(2-ethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3336255
1-(5-chloro-2-methoxyphenyl)-3-(3,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3509205
3-cyclohexyl-1-(2,4-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4312127
3-(5-bromo-3-pyridinyl)-1-(5-chloro-2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3542513

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 4024636) is 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is Cc1cc(C)cc(-c2nn(-c3ccc(Cl)cc3Cl)c3c2CCCCN3)c1.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is HPJOVJHOPWIAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3/c1-13-9-14(2)11-15(10-13)20-17-5-3-4-8-24-21(17)26(25-20)19-7-6-16(22)12-18(19)23/h6-7,9-12,24H,3-5,8H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 386.33 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-(3,5-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 4024636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).