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

C15H18IN3 — CID 3889010

IUPAC1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccccc2I)c2c1NCCCC2
InChIInChI=1S/C15H18IN3/c1-2-19-15-12(8-5-6-10-17-15)14(18-19)11-7-3-4-9-13(11)16/h3-4,7,9,17H,2,5-6,8,10H2,1H3
InChIKeyDSBHESVHCPPGHG-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.92
Rot. Bonds2

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

1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (PubChem CID 3889010) has the molecular formula C15H18IN3 and a molecular weight of 367.23 g/mol. Its IUPAC name is 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.

Molecular Properties

Compound Name1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
PubChem CID3889010
Molecular FormulaC15H18IN3
Molecular Weight367.23 g/mol
Exact Mass367.05
IUPAC Name1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
SMILESCCn1nc(-c2ccccc2I)c2c1NCCCC2
InChIInChI=1S/C15H18IN3/c1-2-19-15-12(8-5-6-10-17-15)14(18-19)11-7-3-4-9-13(11)16/h3-4,7,9,17H,2,5-6,8,10H2,1H3
InChIKeyDSBHESVHCPPGHG-UHFFFAOYSA-N
XLogP3.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(3-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3960672
3-(2,4-difluorophenyl)-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5254313
1-(4-fluorophenyl)-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3982463
3-(2-iodophenyl)-1-(4-methoxyphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3925288
1-ethyl-3-(5-methylthiophen-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3483174
1-ethyl-3-thiophen-3-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5008359
1-(2-ethoxyphenyl)-3-(2-iodophenyl)-5,6-dihydro-4H-pyrrolo[3,2-d]pyrazole
CID 3586899
1-(4-ethylphenyl)-3-(2-methylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3283827
3-(2-methoxyphenyl)-1-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3970333
3-cyclopentyl-1-ethyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4263649
3-(2,3-dichlorophenyl)-1-(4-ethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 4290785
3-naphthalen-1-yl-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine-1-carboxamide
CID 4530775

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The IUPAC name of 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine (CID 3889010) is 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine.
What is the SMILES notation for 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The canonical SMILES for 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is CCn1nc(-c2ccccc2I)c2c1NCCCC2.
What is the InChIKey of 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
The InChIKey is DSBHESVHCPPGHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18IN3/c1-2-19-15-12(8-5-6-10-17-15)14(18-19)11-7-3-4-9-13(11)16/h3-4,7,9,17H,2,5-6,8,10H2,1H3.
What are the key properties of 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine?
1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine has a molecular weight of 367.23 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine is sourced from PubChem (CID 3889010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).