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

C15H17Cl2N3 — CID 3530084

IUPAC1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2
InChIInChI=1S/C15H17Cl2N3/c1-2-12-10-6-3-4-9-18-15(10)20(19-12)13-8-5-7-11(16)14(13)17/h5,7-8,18H,2-4,6,9H2,1H3
InChIKeyKBVUEZVSDXTRHV-UHFFFAOYSA-N
MW310.23 g/mol
LogP4.49
Rot. Bonds2

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

1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3530084) has the molecular formula C15H17Cl2N3 and a molecular weight of 310.23 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3530084
Molecular FormulaC15H17Cl2N3
Molecular Weight310.23 g/mol
Exact Mass309.08
IUPAC Name1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCCc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2
InChIInChI=1S/C15H17Cl2N3/c1-2-12-10-6-3-4-9-18-15(10)20(19-12)13-8-5-7-11(16)14(13)17/h5,7-8,18H,2-4,6,9H2,1H3
InChIKeyKBVUEZVSDXTRHV-UHFFFAOYSA-N
XLogP4.49
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.23
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dichlorophenyl)-3-(2-methylpropyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5141563
1-(2,5-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5169465
1-(2-chlorophenyl)-3-[(2-chlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5032182
1-(2,3-dichlorophenyl)-3-(2,6-dimethoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4040472
1-(3-bromophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3618853
1-(2,3-dichlorophenyl)-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3465961
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
1-(2-propan-2-ylphenyl)-3-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3609030
4-(3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzonitrile
CID 4587072
1-(2-chlorophenyl)-3-(methylsulfanylmethyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 5030723
3-butyl-1-(3-chloro-2-methylphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4038533
3-ethyl-1-(2-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3249515

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3530084) is 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CCc1nn(-c2cccc(Cl)c2Cl)c2c1CCCCN2.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is KBVUEZVSDXTRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3/c1-2-12-10-6-3-4-9-18-15(10)20(19-12)13-8-5-7-11(16)14(13)17/h5,7-8,18H,2-4,6,9H2,1H3.
What are the key properties of 1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(2,3-dichlorophenyl)-3-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 310.23 g/mol, XLogP of 4.49, 2 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-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3530084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).