3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone

C14H14IN3O — CID 5087204

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(I)c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14IN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3
InChIKeyAYMXQYFGVRWANN-UHFFFAOYSA-N
MW367.19 g/mol
LogP2.22
Rot. Bonds1

About 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone

3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone (PubChem CID 5087204) has the molecular formula C14H14IN3O and a molecular weight of 367.19 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
PubChem CID5087204
Molecular FormulaC14H14IN3O
Molecular Weight367.19 g/mol
Exact Mass367.02
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone
SMILESCn1cc(I)c(C(=O)N2CCc3ccccc3C2)n1
InChIInChI=1S/C14H14IN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3
InChIKeyAYMXQYFGVRWANN-UHFFFAOYSA-N
XLogP2.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.19
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-1-methylpyrazol-3-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 728261
3,4-dihydro-1H-isoquinolin-2-yl-(5-methyl-2H-triazol-4-yl)methanone
CID 110691665
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-methylpyridazin-3-one
CID 42443203
3,4-dihydro-1H-isoquinolin-2-yl-(4,5-dimethyl-1,2-oxazol-3-yl)methanone
CID 110852365
3,4-dihydro-1H-isoquinolin-2-yl-(2,4,6-trimethylpyrimidin-5-yl)methanone
CID 110852429
3,4-dihydro-1H-isoquinolin-2-yl-(3-fluoro-2-pyridinyl)methanone
CID 110474832
[6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109096664
2-(4-chlorophenyl)-6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-4-methyl-1,2,4-triazine-3,5-dione
CID 53088661
(4-amino-1-methylpyrrol-2-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 43642494
(5-aminothiadiazol-4-yl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 117214807
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
(3,5-difluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3479388

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone (CID 5087204) is 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone is Cn1cc(I)c(C(=O)N2CCc3ccccc3C2)n1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone?
The InChIKey is AYMXQYFGVRWANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14IN3O/c1-17-9-12(15)13(16-17)14(19)18-7-6-10-4-2-3-5-11(10)8-18/h2-5,9H,6-8H2,1H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone?
3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone has a molecular weight of 367.19 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-(4-iodo-1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 5087204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).