3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole

C6H6F3IN2O — CID 68572542

IUPAC3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole
SMILESCCOc1n[nH]c(C(F)(F)F)c1I
InChIInChI=1S/C6H6F3IN2O/c1-2-13-5-3(10)4(11-12-5)6(7,8)9/h2H2,1H3,(H,11,12)
InChIKeySRHWMAAFQJJCDN-UHFFFAOYSA-N
MW306.03 g/mol
LogP2.43
Rot. Bonds2

About 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole

3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole (PubChem CID 68572542) has the molecular formula C6H6F3IN2O and a molecular weight of 306.03 g/mol. Its IUPAC name is 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole
PubChem CID68572542
Molecular FormulaC6H6F3IN2O
Molecular Weight306.03 g/mol
Exact Mass305.95
IUPAC Name3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole
SMILESCCOc1n[nH]c(C(F)(F)F)c1I
InChIInChI=1S/C6H6F3IN2O/c1-2-13-5-3(10)4(11-12-5)6(7,8)9/h2H2,1H3,(H,11,12)
InChIKeySRHWMAAFQJJCDN-UHFFFAOYSA-N
XLogP2.43
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole?
The IUPAC name of 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole (CID 68572542) is 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole.
What is the SMILES notation for 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole?
The canonical SMILES for 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole is CCOc1n[nH]c(C(F)(F)F)c1I.
What is the InChIKey of 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole?
The InChIKey is SRHWMAAFQJJCDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2O/c1-2-13-5-3(10)4(11-12-5)6(7,8)9/h2H2,1H3,(H,11,12).
What are the key properties of 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole?
3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole has a molecular weight of 306.03 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-4-iodo-5-(trifluoromethyl)-1H-pyrazole is sourced from PubChem (CID 68572542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).