4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

C10H14F3IN2O — CID 79785606

IUPAC4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1I
InChIInChI=1S/C10H14F3IN2O/c1-7-9(14)8(2)16(15-7)4-3-5-17-6-10(11,12)13/h3-6H2,1-2H3
InChIKeyHRBWRJNYGAYBQQ-UHFFFAOYSA-N
MW362.13 g/mol
LogP3.07
Rot. Bonds5

About 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole

4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (PubChem CID 79785606) has the molecular formula C10H14F3IN2O and a molecular weight of 362.13 g/mol. Its IUPAC name is 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.

Molecular Properties

Compound Name4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
PubChem CID79785606
Molecular FormulaC10H14F3IN2O
Molecular Weight362.13 g/mol
Exact Mass362.01
IUPAC Name4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole
SMILESCc1nn(CCCOCC(F)(F)F)c(C)c1I
InChIInChI=1S/C10H14F3IN2O/c1-7-9(14)8(2)16(15-7)4-3-5-17-6-10(11,12)13/h3-6H2,1-2H3
InChIKeyHRBWRJNYGAYBQQ-UHFFFAOYSA-N
XLogP3.07
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The IUPAC name of 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole (CID 79785606) is 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole.
What is the SMILES notation for 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The canonical SMILES for 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is Cc1nn(CCCOCC(F)(F)F)c(C)c1I.
What is the InChIKey of 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
The InChIKey is HRBWRJNYGAYBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3IN2O/c1-7-9(14)8(2)16(15-7)4-3-5-17-6-10(11,12)13/h3-6H2,1-2H3.
What are the key properties of 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole?
4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole has a molecular weight of 362.13 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-3,5-dimethyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyrazole is sourced from PubChem (CID 79785606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).