2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one

C8H11IN2O4 — CID 126703450

IUPAC2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one
SMILESO=c1c(I)c[nH]n1C1CC(O)C(CO)O1
InChIInChI=1S/C8H11IN2O4/c9-4-2-10-11(8(4)14)7-1-5(13)6(3-12)15-7/h2,5-7,10,12-13H,1,3H2
InChIKeyYBVPBNYEGCAMAO-UHFFFAOYSA-N
MW326.09 g/mol
LogP-0.58
Rot. Bonds2

About 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one

2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one (PubChem CID 126703450) has the molecular formula C8H11IN2O4 and a molecular weight of 326.09 g/mol. Its IUPAC name is 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one
PubChem CID126703450
Molecular FormulaC8H11IN2O4
Molecular Weight326.09 g/mol
Exact Mass325.98
IUPAC Name2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one
SMILESO=c1c(I)c[nH]n1C1CC(O)C(CO)O1
InChIInChI=1S/C8H11IN2O4/c9-4-2-10-11(8(4)14)7-1-5(13)6(3-12)15-7/h2,5-7,10,12-13H,1,3H2
InChIKeyYBVPBNYEGCAMAO-UHFFFAOYSA-N
XLogP-0.58
TPSA87.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-3-[(2R,4R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 177125388
3,4-dihydroxy-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridin-2-one
CID 102088718
(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
CID 10525815
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,5-dimethyl-4H-pyrimidin-4-ide-2,6-dione;yttrium
CID 161020440
5-fluoro-2-hydroxy-3-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-6-one
CID 163880469
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87928840
1-[(2R,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-sulfanylidene-1,3-diazinane-2,4-dione
CID 87921655
2-hydroxy-3-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-4-one
CID 177150363
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(4,5-13C2)oxolan-2-yl]pyrimidine-2,4-dione
CID 11183813
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methyl(1,3-15N2)pyrimidine-2,4-dione
CID 118855773
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,5-dimethylpyrimidine-2,4-dione
CID 6990676
2-hydroxy-3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-6-one
CID 21036329

Frequently Asked Questions

What is the IUPAC name of 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one?
The IUPAC name of 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one (CID 126703450) is 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one is O=c1c(I)c[nH]n1C1CC(O)C(CO)O1.
What is the InChIKey of 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one?
The InChIKey is YBVPBNYEGCAMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11IN2O4/c9-4-2-10-11(8(4)14)7-1-5(13)6(3-12)15-7/h2,5-7,10,12-13H,1,3H2.
What are the key properties of 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one?
2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one has a molecular weight of 326.09 g/mol, XLogP of -0.58, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-iodo-1H-pyrazol-3-one is sourced from PubChem (CID 126703450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).