4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole

C11H16F3IN2O — CID 122170777

IUPAC4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCC(C)COCc1nn(CCC(F)(F)F)cc1I
InChIInChI=1S/C11H16F3IN2O/c1-8(2)6-18-7-10-9(15)5-17(16-10)4-3-11(12,13)14/h5,8H,3-4,6-7H2,1-2H3
InChIKeyOZTGNQKGGMKSKW-UHFFFAOYSA-N
MW376.16 g/mol
LogP3.61
Rot. Bonds6

About 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole

4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 122170777) has the molecular formula C11H16F3IN2O and a molecular weight of 376.16 g/mol. Its IUPAC name is 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID122170777
Molecular FormulaC11H16F3IN2O
Molecular Weight376.16 g/mol
Exact Mass376.03
IUPAC Name4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole
SMILESCC(C)COCc1nn(CCC(F)(F)F)cc1I
InChIInChI=1S/C11H16F3IN2O/c1-8(2)6-18-7-10-9(15)5-17(16-10)4-3-11(12,13)14/h5,8H,3-4,6-7H2,1-2H3
InChIKeyOZTGNQKGGMKSKW-UHFFFAOYSA-N
XLogP3.61
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole (CID 122170777) is 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole is CC(C)COCc1nn(CCC(F)(F)F)cc1I.
What is the InChIKey of 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is OZTGNQKGGMKSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F3IN2O/c1-8(2)6-18-7-10-9(15)5-17(16-10)4-3-11(12,13)14/h5,8H,3-4,6-7H2,1-2H3.
What are the key properties of 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole?
4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 376.16 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3-(2-methylpropoxymethyl)-1-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 122170777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).