5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

C16H18IN3O3 — CID 134524087

IUPAC5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNCc2cc(I)nn2C)ccc2c1COC2=O
InChIInChI=1S/C16H18IN3O3/c1-9-11(3-4-12-13(9)8-23-16(12)22)14(21)7-18-6-10-5-15(17)19-20(10)2/h3-5,14,18,21H,6-8H2,1-2H3
InChIKeyKRRTVNDKEMHFIU-UHFFFAOYSA-N
MW427.24 g/mol
LogP1.83
Rot. Bonds5

About 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one

5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (PubChem CID 134524087) has the molecular formula C16H18IN3O3 and a molecular weight of 427.24 g/mol. Its IUPAC name is 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
PubChem CID134524087
Molecular FormulaC16H18IN3O3
Molecular Weight427.24 g/mol
Exact Mass427.04
IUPAC Name5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
SMILESCc1c(C(O)CNCc2cc(I)nn2C)ccc2c1COC2=O
InChIInChI=1S/C16H18IN3O3/c1-9-11(3-4-12-13(9)8-23-16(12)22)14(21)7-18-6-10-5-15(17)19-20(10)2/h3-5,14,18,21H,6-8H2,1-2H3
InChIKeyKRRTVNDKEMHFIU-UHFFFAOYSA-N
XLogP1.83
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.24
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[1-hydroxy-2-[[6-(5-methyltetrazol-2-yl)-3-pyridinyl]methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 139388317
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-1-methylimidazol-2-yl]-4-methylpyridine-3-carbonitrile
CID 139388335
6-[3-cyclopropyl-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388235
3-cyclopropyl-1-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]pyrazole-4-carbonitrile
CID 139388278
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
CID 134531192
2-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 139388173
2-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4,6-dimethylpyrimidine-5-carbonitrile
CID 139388175
6-[5-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]-2-pyridinyl]-4-methoxypyridine-3-carbonitrile
CID 137351025
ethyl 1-(5-cyano-4-methyl-2-pyridinyl)-4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazole-3-carboxylate
CID 139408766
6-[4-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 139388322
6-[3-[[[(2R)-2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrrolo[3,2-b]pyridin-1-yl]-4-methylpyridine-3-carbonitrile
CID 139388109
6-[4-[[[2-hydroxy-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methoxy-2-methylpyridine-3-carbonitrile
CID 139388325

Frequently Asked Questions

What is the IUPAC name of 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The IUPAC name of 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one (CID 134524087) is 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one.
What is the SMILES notation for 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The canonical SMILES for 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is Cc1c(C(O)CNCc2cc(I)nn2C)ccc2c1COC2=O.
What is the InChIKey of 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
The InChIKey is KRRTVNDKEMHFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18IN3O3/c1-9-11(3-4-12-13(9)8-23-16(12)22)14(21)7-18-6-10-5-15(17)19-20(10)2/h3-5,14,18,21H,6-8H2,1-2H3.
What are the key properties of 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one?
5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one has a molecular weight of 427.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-hydroxy-2-[(3-iodo-1-methylpyrazol-5-yl)methylamino]ethyl]-4-methyl-3H-2-benzofuran-1-one is sourced from PubChem (CID 134524087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).