5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one

C13H12IN3O2 — CID 103019428

IUPAC5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCn1nccc1CCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H12IN3O2/c1-16-10(4-6-15-16)5-7-17-11-8-9(14)2-3-12(11)19-13(17)18/h2-4,6,8H,5,7H2,1H3
InChIKeyQZARIIZDHKNUMI-UHFFFAOYSA-N
MW369.16 g/mol
LogP2.18
Rot. Bonds3

About 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one

5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one (PubChem CID 103019428) has the molecular formula C13H12IN3O2 and a molecular weight of 369.16 g/mol. Its IUPAC name is 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one
PubChem CID103019428
Molecular FormulaC13H12IN3O2
Molecular Weight369.16 g/mol
Exact Mass369.00
IUPAC Name5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one
SMILESCn1nccc1CCn1c(=O)oc2ccc(I)cc21
InChIInChI=1S/C13H12IN3O2/c1-16-10(4-6-15-16)5-7-17-11-8-9(14)2-3-12(11)19-13(17)18/h2-4,6,8H,5,7H2,1H3
InChIKeyQZARIIZDHKNUMI-UHFFFAOYSA-N
XLogP2.18
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.16
LogP ≤ 52.18
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

5-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787557
3-(2-butoxyethyl)-5-iodo-1,3-benzoxazol-2-one
CID 79788147
5-iodo-3-[2-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-benzoxazol-2-one
CID 112592613
6-iodo-3-propyl-1,3-benzoxazol-2-one
CID 79787233
5-iodo-3-[(2,4,6-trimethylphenyl)methyl]-1,3-benzoxazol-2-one
CID 79783346
3-[2-(2-methylpyrazol-3-yl)ethyl]-1H-pyrimidine-2,4-dione
CID 107104005
5-amino-3-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazol-2-one
CID 103002356
5-(2-aminoethyl)-3-propyl-1,3-benzoxazol-2-one
CID 28916712
3-[(5-bromo-2-methoxyphenyl)methyl]-5-iodo-1,3-benzoxazol-2-one
CID 79783341
5-bromo-3-(2-hydroxyethyl)-1,3-benzoxazol-2-one
CID 169260396
4-(2-methylpyrazol-3-yl)butanal
CID 103014880
6-iodo-3-(2-propylsulfonylethyl)-1,3-benzoxazol-2-one
CID 106735178

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one (CID 103019428) is 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one is Cn1nccc1CCn1c(=O)oc2ccc(I)cc21.
What is the InChIKey of 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one?
The InChIKey is QZARIIZDHKNUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN3O2/c1-16-10(4-6-15-16)5-7-17-11-8-9(14)2-3-12(11)19-13(17)18/h2-4,6,8H,5,7H2,1H3.
What are the key properties of 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one?
5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one has a molecular weight of 369.16 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[2-(2-methylpyrazol-3-yl)ethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 103019428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).