1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole

C13H19IN2O2 — CID 67003907

IUPAC1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)c(C)c1I
InChIInChI=1S/C13H19IN2O2/c1-9-12(14)10(2)16(15-9)11-3-5-13(6-4-11)17-7-8-18-13/h11H,3-8H2,1-2H3
InChIKeyPVXYFFOFVPKIMC-UHFFFAOYSA-N
MW362.21 g/mol
LogP2.96
Rot. Bonds1

About 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole

1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole (PubChem CID 67003907) has the molecular formula C13H19IN2O2 and a molecular weight of 362.21 g/mol. Its IUPAC name is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole.

Molecular Properties

Compound Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole
PubChem CID67003907
Molecular FormulaC13H19IN2O2
Molecular Weight362.21 g/mol
Exact Mass362.05
IUPAC Name1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole
SMILESCc1nn(C2CCC3(CC2)OCCO3)c(C)c1I
InChIInChI=1S/C13H19IN2O2/c1-9-12(14)10(2)16(15-9)11-3-5-13(6-4-11)17-7-8-18-13/h11H,3-8H2,1-2H3
InChIKeyPVXYFFOFVPKIMC-UHFFFAOYSA-N
XLogP2.96
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 52.96
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-3,5-dimethylpyrazole?
The IUPAC name of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole (CID 67003907) is 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole.
What is the SMILES notation for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole?
The canonical SMILES for 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole is Cc1nn(C2CCC3(CC2)OCCO3)c(C)c1I.
What is the InChIKey of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole?
The InChIKey is PVXYFFOFVPKIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2O2/c1-9-12(14)10(2)16(15-9)11-3-5-13(6-4-11)17-7-8-18-13/h11H,3-8H2,1-2H3.
What are the key properties of 1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole?
1-(1,4-dioxaspiro[4.5]decan-8-yl)-4-iodo-3,5-dimethylpyrazole has a molecular weight of 362.21 g/mol, XLogP of 2.96, 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-3,5-dimethylpyrazole is sourced from PubChem (CID 67003907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).