3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole

C9H10I2N4O — CID 158209715

IUPAC3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole
SMILESIc1ccn(C2COC2)n1.Ic1ccn[nH]1
InChIInChI=1S/C6H7IN2O.C3H3IN2/c7-6-1-2-9(8-6)5-3-10-4-5;4-3-1-2-5-6-3/h1-2,5H,3-4H2;1-2H,(H,5,6)
InChIKeyGBXSALUQSOAFDX-UHFFFAOYSA-N
MW444.01 g/mol
LogP2.07
Rot. Bonds1

About 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole

3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole (PubChem CID 158209715) has the molecular formula C9H10I2N4O and a molecular weight of 444.01 g/mol. Its IUPAC name is 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole.

Molecular Properties

Compound Name3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole
PubChem CID158209715
Molecular FormulaC9H10I2N4O
Molecular Weight444.01 g/mol
Exact Mass443.89
IUPAC Name3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole
SMILESIc1ccn(C2COC2)n1.Ic1ccn[nH]1
InChIInChI=1S/C6H7IN2O.C3H3IN2/c7-6-1-2-9(8-6)5-3-10-4-5;4-3-1-2-5-6-3/h1-2,5H,3-4H2;1-2H,(H,5,6)
InChIKeyGBXSALUQSOAFDX-UHFFFAOYSA-N
XLogP2.07
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.01
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-1-(oxetan-3-yl)pyrazole
CID 67342544
4-(3-iodopyrazol-1-yl)cyclohexan-1-amine
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3-(difluoromethyl)-1-(oxetan-3-yl)pyrazole
CID 156818624
1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-iodopyrazole
CID 134360989
N,N-bis[(4-methoxyphenyl)methyl]-1-(oxetan-3-yl)pyrazole-3-sulfonamide;N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-5-sulfonamide
CID 157243983
formic acid;5-iodo-1H-pyrazole
CID 175333383
1-(2-bicyclo[2.2.1]heptanyl)-3-iodopyrazole
CID 130494807
2-methyl-6-[1-(oxetan-3-yl)pyrazol-3-yl]pyridine
CID 134515476
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
3-(2,5-dimethylpyrrol-1-yl)-1-[(3S)-oxolan-3-yl]pyrazole
CID 157041913
[1-(oxolan-3-yl)pyrazol-3-yl]methanol
CID 168728333
3-tert-butyl-1-(oxolan-3-yl)pyrazole
CID 130570273

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole?
The IUPAC name of 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole (CID 158209715) is 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole.
What is the SMILES notation for 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole?
The canonical SMILES for 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole is Ic1ccn(C2COC2)n1.Ic1ccn[nH]1.
What is the InChIKey of 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole?
The InChIKey is GBXSALUQSOAFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7IN2O.C3H3IN2/c7-6-1-2-9(8-6)5-3-10-4-5;4-3-1-2-5-6-3/h1-2,5H,3-4H2;1-2H,(H,5,6).
What are the key properties of 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole?
3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole has a molecular weight of 444.01 g/mol, XLogP of 2.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1-(oxetan-3-yl)pyrazole;5-iodo-1H-pyrazole is sourced from PubChem (CID 158209715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).