1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole

C9H12F3IN2O — CID 122171906

IUPAC1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCn1cc(I)c(COCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3IN2O/c1-2-15-5-7(13)8(14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyPQIUOHOPAHOJLQ-UHFFFAOYSA-N
MW348.11 g/mol
LogP2.98
Rot. Bonds5

About 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole

1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole (PubChem CID 122171906) has the molecular formula C9H12F3IN2O and a molecular weight of 348.11 g/mol. Its IUPAC name is 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
PubChem CID122171906
Molecular FormulaC9H12F3IN2O
Molecular Weight348.11 g/mol
Exact Mass347.99
IUPAC Name1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole
SMILESCCn1cc(I)c(COCCC(F)(F)F)n1
InChIInChI=1S/C9H12F3IN2O/c1-2-15-5-7(13)8(14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3
InChIKeyPQIUOHOPAHOJLQ-UHFFFAOYSA-N
XLogP2.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.11
LogP ≤ 52.98
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 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The IUPAC name of 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole (CID 122171906) is 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole.
What is the SMILES notation for 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The canonical SMILES for 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole is CCn1cc(I)c(COCCC(F)(F)F)n1.
What is the InChIKey of 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
The InChIKey is PQIUOHOPAHOJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3IN2O/c1-2-15-5-7(13)8(14-15)6-16-4-3-9(10,11)12/h5H,2-4,6H2,1H3.
What are the key properties of 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole?
1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole has a molecular weight of 348.11 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-iodo-3-(3,3,3-trifluoropropoxymethyl)pyrazole is sourced from PubChem (CID 122171906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).