2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one

C15H16IN3O — CID 79787613

IUPAC2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(CN2CCc3ccc(I)cc3C2=O)cn1
InChIInChI=1S/C15H16IN3O/c1-2-19-10-11(8-17-19)9-18-6-5-12-3-4-13(16)7-14(12)15(18)20/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyBEONVOFVQADPAI-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.71
Rot. Bonds3

About 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one

2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (PubChem CID 79787613) has the molecular formula C15H16IN3O and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
PubChem CID79787613
Molecular FormulaC15H16IN3O
Molecular Weight381.22 g/mol
Exact Mass381.03
IUPAC Name2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
SMILESCCn1cc(CN2CCc3ccc(I)cc3C2=O)cn1
InChIInChI=1S/C15H16IN3O/c1-2-19-10-11(8-17-19)9-18-6-5-12-3-4-13(16)7-14(12)15(18)20/h3-4,7-8,10H,2,5-6,9H2,1H3
InChIKeyBEONVOFVQADPAI-UHFFFAOYSA-N
XLogP2.71
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.71
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

2-[(4-fluorophenyl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one
CID 79787950
7-iodo-2-propyl-3,4-dihydroisoquinolin-1-one
CID 79787698
1-[(1-ethylpyrazol-4-yl)methyl]-2-oxo-3H-indole-6-carboxylic acid
CID 102711011
2-[(3,5-dimethylphenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 104501216
7-amino-2-[(3,5-difluorophenyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 105403399
2-chloro-N-[(1-ethylpyrazol-4-yl)methyl]-5-iodoaniline
CID 113365415
2-[2-(1-methylpyrazol-4-yl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 103857929
7-(1-ethylpyrazol-4-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 172877621
7-[(1-ethylpyrazol-4-yl)methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 114940155
2-[1-[(1-ethylpyrazol-4-yl)methyl]piperidin-2-yl]cyclohexan-1-one
CID 79536816
4-amino-2-[(1-ethylpyrazol-4-yl)methyl]isoindole-1,3-dione
CID 62128305
1-ethyl-4-[[2-(4-iodophenyl)imidazol-1-yl]methyl]pyrazole
CID 79787310

Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one (CID 79787613) is 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is CCn1cc(CN2CCc3ccc(I)cc3C2=O)cn1.
What is the InChIKey of 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
The InChIKey is BEONVOFVQADPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16IN3O/c1-2-19-10-11(8-17-19)9-18-6-5-12-3-4-13(16)7-14(12)15(18)20/h3-4,7-8,10H,2,5-6,9H2,1H3.
What are the key properties of 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one?
2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one has a molecular weight of 381.22 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethylpyrazol-4-yl)methyl]-7-iodo-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 79787613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).