1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole

C12H17IN2O2 — CID 58516041

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)cc1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyZZXXNAGWGGHIQH-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.65
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole (PubChem CID 58516041) has the molecular formula C12H17IN2O2 and a molecular weight of 348.18 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
PubChem CID58516041
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)cc1I
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyZZXXNAGWGGHIQH-UHFFFAOYSA-N
XLogP2.65
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.18
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazole
CID 58516047
4-Bromo-1-(1,4-dioxaspiro[4.5]decan-8-yl)-5-(trifluoromethyl)pyrazole
CID 58516062
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-3-(trifluoromethyl)pyrazol-4-amine
CID 135341922
4-Bromo-3-(difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole
CID 167439890
3-(Difluoromethyl)-1-(1,4-dioxaspiro[4.5]decan-8-yl)pyrazole
CID 167439978
4-Iodo-5-methyl-1-(1,4-dioxaspiro[4.5]decan-8-yl)-1H-pyrazole
CID 58516019
1-(5,8-Dioxaspiro[3.4]octan-2-yl)-4-iodo-3-methylpyrazole
CID 58516073
1-(5,8-dioxaspiro[3.4]oct-2-yl)-4-iodo-5-methyl-1H-pyrazole
CID 58516075
1-(1,4-Dioxaspiro[4.5]dec-8-yl)-4-iodo-1H-pyrazole
CID 59541125
1-(1,4-Dioxaspiro[4.5]dec-8-yl)-4-iodo-3,5-dimethyl-1H-pyrazole
CID 67003907
1-(1,4-Dioxaspiro[4.5]decan-8-yl)-5-ethyl-4-iodopyrazole
CID 67004362
trans-4-(4-iodo-3-methyl-1H-pyrazol-1-yl)cyclohexanol
CID 67004370

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole (CID 58516041) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole is Cc1nn(C2CCC3(CC2)OCCO3)cc1I.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
The InChIKey is ZZXXNAGWGGHIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-9-11(13)8-15(14-9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole has a molecular weight of 348.18 g/mol, XLogP of 2.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3-methylpyrazole is sourced from PubChem (CID 58516041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).