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

C17H21Cl2N3 — CID 5141563

IUPAC1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCC(C)Cc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2
InChIInChI=1S/C17H21Cl2N3/c1-11(2)10-14-12-6-3-4-9-20-17(12)22(21-14)15-8-5-7-13(18)16(15)19/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3
InChIKeyZXIMYGKWKDNPAL-UHFFFAOYSA-N
MW338.28 g/mol
LogP5.13
Rot. Bonds3

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

1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 5141563) has the molecular formula C17H21Cl2N3 and a molecular weight of 338.28 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID5141563
Molecular FormulaC17H21Cl2N3
Molecular Weight338.28 g/mol
Exact Mass337.11
IUPAC Name1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCC(C)Cc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2
InChIInChI=1S/C17H21Cl2N3/c1-11(2)10-14-12-6-3-4-9-20-17(12)22(21-14)15-8-5-7-13(18)16(15)19/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3
InChIKeyZXIMYGKWKDNPAL-UHFFFAOYSA-N
XLogP5.13
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.28
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3530084
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
1-(5-chloro-2-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3405969
1-(2,3-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040472
1-(2,3-dimethylphenyl)-3-(2,2-diphenylethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3917095
1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3609030
1-(3-chloro-4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3887023
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
3-(2,2-diphenylethyl)-1-(2-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4241523
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
1-(2-bromophenyl)-3-(2,3-dichlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040441
1-(4-methylphenyl)-3-(2-methylpropyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4040454

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 5141563) is 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CC(C)Cc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is ZXIMYGKWKDNPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3/c1-11(2)10-14-12-6-3-4-9-20-17(12)22(21-14)15-8-5-7-13(18)16(15)19/h5,7-8,11,20H,3-4,6,9-10H2,1-2H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 338.28 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 5141563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).