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

C19H25IN4 — CID 4675623

IUPAC1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCCC1c1nn(-c2ccc(I)cc2)c2c1CCCCN2
InChIInChI=1S/C19H25IN4/c1-23-13-5-3-7-17(23)18-16-6-2-4-12-21-19(16)24(22-18)15-10-8-14(20)9-11-15/h8-11,17,21H,2-7,12-13H2,1H3
InChIKeyCWKDRBRMDCRCBU-UHFFFAOYSA-N
MW436.34 g/mol
LogP4.38
Rot. Bonds2

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

1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (PubChem CID 4675623) has the molecular formula C19H25IN4 and a molecular weight of 436.34 g/mol. Its IUPAC name is 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.

Molecular Properties

Compound Name1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
PubChem CID4675623
Molecular FormulaC19H25IN4
Molecular Weight436.34 g/mol
Exact Mass436.11
IUPAC Name1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
SMILESCN1CCCCC1c1nn(-c2ccc(I)cc2)c2c1CCCCN2
InChIInChI=1S/C19H25IN4/c1-23-13-5-3-7-17(23)18-16-6-2-4-12-21-19(16)24(22-18)15-10-8-14(20)9-11-15/h8-11,17,21H,2-7,12-13H2,1H3
InChIKeyCWKDRBRMDCRCBU-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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-(4-iodophenyl)-3-(1-methylpiperidin-3-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3969375
1-(2-ethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4235028
1-(2,5-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4545737
3-(1-benzylpiperidin-2-yl)-1-(3,4-dimethylphenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 4213852
1-(2,4-dimethylphenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3904451
1-(2,4-dichlorophenyl)-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4301757
1-methyl-3-(1-methylpiperidin-2-yl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 4669426
4-(3-cyclobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepin-1-yl)benzoic acid
CID 4567381
3-(furan-2-yl)-1-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 3683965
1-(3-chlorophenyl)-3-(1-ethylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine
CID 3979215
3-(1-methylpiperidin-2-yl)-1-(2-nitrophenyl)-5,6-dihydro-4H-pyrrolo[2,3-c]pyrazole
CID 3970590
1-(4-fluorophenyl)-3-(4-iodophenyl)-5,6,7,8-tetrahydro-4H-pyrazolo[5,4-b]azepine
CID 5123957

Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The IUPAC name of 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine (CID 4675623) is 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine.
What is the SMILES notation for 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The canonical SMILES for 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is CN1CCCCC1c1nn(-c2ccc(I)cc2)c2c1CCCCN2.
What is the InChIKey of 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
The InChIKey is CWKDRBRMDCRCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IN4/c1-23-13-5-3-7-17(23)18-16-6-2-4-12-21-19(16)24(22-18)15-10-8-14(20)9-11-15/h8-11,17,21H,2-7,12-13H2,1H3.
What are the key properties of 1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine?
1-(4-iodophenyl)-3-(1-methylpiperidin-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine has a molecular weight of 436.34 g/mol, XLogP of 4.38, 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-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[3,4-b]azepine is sourced from PubChem (CID 4675623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).