5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline

C13H8IN3O2 — CID 106541305

IUPAC5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline
SMILESIc1cnn(-c2nccc3cc4c(cc23)OCO4)c1
InChIInChI=1S/C13H8IN3O2/c14-9-5-16-17(6-9)13-10-4-12-11(18-7-19-12)3-8(10)1-2-15-13/h1-6H,7H2
InChIKeyYWBWWPQXWMLJHO-UHFFFAOYSA-N
MW365.13 g/mol
LogP2.75
Rot. Bonds1

About 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline

5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline (PubChem CID 106541305) has the molecular formula C13H8IN3O2 and a molecular weight of 365.13 g/mol. Its IUPAC name is 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline.

Molecular Properties

Compound Name5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline
PubChem CID106541305
Molecular FormulaC13H8IN3O2
Molecular Weight365.13 g/mol
Exact Mass364.97
IUPAC Name5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline
SMILESIc1cnn(-c2nccc3cc4c(cc23)OCO4)c1
InChIInChI=1S/C13H8IN3O2/c14-9-5-16-17(6-9)13-10-4-12-11(18-7-19-12)3-8(10)1-2-15-13/h1-6H,7H2
InChIKeyYWBWWPQXWMLJHO-UHFFFAOYSA-N
XLogP2.75
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(4-iodopyrazol-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106541311
1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)pyrazol-3-amine
CID 106541712
5-chloro-[1,3]dioxolo[4,5-g]isoquinoline
CID 21192459
1-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3,5-dimethylpyrazol-4-amine
CID 106541703
5-(2-methylpiperazin-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline
CID 106542351
5-propyl-[1,3]dioxolo[4,5-g]isoquinoline
CID 16638151
N-[1-(chloromethyl)cyclopentyl]-[1,3]dioxolo[4,5-g]isoquinolin-5-amine
CID 106542717
1-N-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)cyclobutane-1,3-diamine
CID 106540364
5-isoquinolin-1-yl-[1,3]dioxolo[4,5-f]indole
CID 164673967
6-(3-bromopyrrolidin-1-yl)-2,3-dihydro-[1,4]dioxino[2,3-g]isoquinoline
CID 106542870
N'-cyclopropyl-N'-([1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethane-1,2-diamine
CID 106543337
[1,3]dioxolo[4,5-g]isoquinolin-5-yl(pyridin-3-yl)methanone
CID 91664934

Frequently Asked Questions

What is the IUPAC name of 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline?
The IUPAC name of 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline (CID 106541305) is 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline.
What is the SMILES notation for 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline?
The canonical SMILES for 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline is Ic1cnn(-c2nccc3cc4c(cc23)OCO4)c1.
What is the InChIKey of 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline?
The InChIKey is YWBWWPQXWMLJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8IN3O2/c14-9-5-16-17(6-9)13-10-4-12-11(18-7-19-12)3-8(10)1-2-15-13/h1-6H,7H2.
What are the key properties of 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline?
5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline has a molecular weight of 365.13 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-iodopyrazol-1-yl)-[1,3]dioxolo[4,5-g]isoquinoline is sourced from PubChem (CID 106541305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).