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

C19H25IN4 — CID 3969375

IUPAC1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCC(c2nn(-c3ccc(I)cc3)c3c2CCCCN3)C1
InChIInChI=1S/C19H25IN4/c1-23-12-4-5-14(13-23)18-17-6-2-3-11-21-19(17)24(22-18)16-9-7-15(20)8-10-16/h7-10,14,21H,2-6,11-13H2,1H3
InChIKeyWSESNRSKPDNYQE-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.03
Rot. Bonds2

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

1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 3969375) has the molecular formula C19H25IN4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID3969375
Molecular FormulaC19H25IN4
Molecular Weight436.34 g/mol
Exact Mass436.11
IUPAC Name1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCC(c2nn(-c3ccc(I)cc3)c3c2CCCCN3)C1
InChIInChI=1S/C19H25IN4/c1-23-12-4-5-14(13-23)18-17-6-2-3-11-21-19(17)24(22-18)16-9-7-15(20)8-10-16/h7-10,14,21H,2-6,11-13H2,1H3
InChIKeyWSESNRSKPDNYQE-UHFFFAOYSA-N
XLogP4.03
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5153573
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4675623
1-(2-methoxyphenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5008829
1-(3-methylphenyl)-3-(1-methylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4288897
3-cyclopentyl-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3330730
4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
CID 4567381
1-(2-fluorophenyl)-3-(1-methylpiperidin-3-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4998018
1-(2-ethylphenyl)-3-(1-methylpiperidin-4-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3897169
1-(4-bromophenyl)-3-cyclobutyl-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3562750
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957
3-(1-benzylpiperidin-3-yl)-1-(3-chlorophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 5163158
3-cyclohexyl-1-(4-methoxyphenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3574521

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 3969375) is 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CN1CCCC(c2nn(-c3ccc(I)cc3)c3c2CCCCN3)C1.
What is the InChIKey of 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is WSESNRSKPDNYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN4/c1-23-12-4-5-14(13-23)18-17-6-2-3-11-21-19(17)24(22-18)16-9-7-15(20)8-10-16/h7-10,14,21H,2-6,11-13H2,1H3.
What are the key properties of 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 436.34 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 3969375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).