1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole

C12H17IN2O2 — CID 58516019

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-14-15(9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyUHEGXTFALQFUAO-UHFFFAOYSA-N
MW348.18 g/mol
LogP2.65
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole (PubChem CID 58516019) 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-5-methylpyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole
PubChem CID58516019
Molecular FormulaC12H17IN2O2
Molecular Weight348.18 g/mol
Exact Mass348.03
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole
SMILESCc1c(I)cnn1C1CCC2(CC1)OCCO2
InChIInChI=1S/C12H17IN2O2/c1-9-11(13)8-14-15(9)10-2-4-12(5-3-10)16-6-7-17-12/h8,10H,2-7H2,1H3
InChIKeyUHEGXTFALQFUAO-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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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole (CID 58516019) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole is Cc1c(I)cnn1C1CCC2(CC1)OCCO2.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-methylpyrazole?
The InChIKey is UHEGXTFALQFUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN2O2/c1-9-11(13)8-14-15(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-5-methylpyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-5-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-5-methylpyrazole is sourced from PubChem (CID 58516019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).