1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole

C6H6F3IN2 — CID 119053457

IUPAC1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1I
InChIInChI=1S/C6H6F3IN2/c1-2-12-5(10)3-4(11-12)6(7,8)9/h3H,2H2,1H3
InChIKeyYFFUPMSUBMIWTR-UHFFFAOYSA-N
MW290.03 g/mol
LogP2.53
Rot. Bonds1

About 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole

1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole (PubChem CID 119053457) has the molecular formula C6H6F3IN2 and a molecular weight of 290.03 g/mol. Its IUPAC name is 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole
PubChem CID119053457
Molecular FormulaC6H6F3IN2
Molecular Weight290.03 g/mol
Exact Mass289.95
IUPAC Name1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole
SMILESCCn1nc(C(F)(F)F)cc1I
InChIInChI=1S/C6H6F3IN2/c1-2-12-5(10)3-4(11-12)6(7,8)9/h3H,2H2,1H3
InChIKeyYFFUPMSUBMIWTR-UHFFFAOYSA-N
XLogP2.53
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.03
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3-(trifluoroMethyl)pyrazole-5-boronic acid
CID 12056713
5-bromo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 12035665
5-bromo-1-ethyl-3-(trifluoromethyl)-1H-pyrazole
CID 12061635
1,5-Dimethyl-3-(trifluoromethyl)pyrazole
CID 12747525
1-Methyl-5-(trifluoromethyl)-1H-pyrazole
CID 15420922
3-iodo-1,5-dimethyl-1H-pyrazole
CID 66509451
1H-Pyrazole, 5-fluoro-1,3-dimethyl-
CID 66974728
3-bromo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 105486135
1-(Difluoromethyl)-4-Iodo-3-Methyl-1H-Pyrazole
CID 46318307
4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 46738011
1H-Pyrazole, 1-(2,2-difluoroethyl)-4-iodo-3-methyl-
CID 60136681
1-Isopropyl-3-(trifluoromethyl)pyrazole-5-boronic acid
CID 66779527

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole (CID 119053457) is 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole is CCn1nc(C(F)(F)F)cc1I.
What is the InChIKey of 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole?
The InChIKey is YFFUPMSUBMIWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2/c1-2-12-5(10)3-4(11-12)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole?
1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole has a molecular weight of 290.03 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-iodo-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 119053457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).