5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole

C6H6F3IN2 — CID 90310421

IUPAC5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole
SMILESCCc1c(I)cnn1C(F)(F)F
InChIInChI=1S/C6H6F3IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3
InChIKeyXBYYAFSVQFUDPS-UHFFFAOYSA-N
MW290.03 g/mol
LogP2.53
Rot. Bonds1

About 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole

5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole (PubChem CID 90310421) has the molecular formula C6H6F3IN2 and a molecular weight of 290.03 g/mol. Its IUPAC name is 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole
PubChem CID90310421
Molecular FormulaC6H6F3IN2
Molecular Weight290.03 g/mol
Exact Mass289.95
IUPAC Name5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole
SMILESCCc1c(I)cnn1C(F)(F)F
InChIInChI=1S/C6H6F3IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3
InChIKeyXBYYAFSVQFUDPS-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-(Difluoromethyl)-4-Iodo-3-Methyl-1H-Pyrazole
CID 46318307
4-iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 46738011
5-cyclopropyl-4-iodo-1-methyl-1H-pyrazole
CID 60136640
1H-Pyrazole, 1-(2,2-difluoroethyl)-4-iodo-3-methyl-
CID 60136681
4-iodo-1-methyl-3-(propan-2-yl)-1H-pyrazole
CID 75355957
4-iodo-1-methyl-5-(trifluoromethyl)-1H-pyrazole
CID 86208057
3-iodo-4H,5H,6H-pyrrolo(1,2-b)pyrazole
CID 122129708
5-(difluoromethyl)-4-iodo-1-methyl-1H-pyrazole
CID 122170327
5-(1,1-difluoroethyl)-1-methyl-1H-pyrazole
CID 89891309
4-bromo-5-(1,1-difluoroethyl)-1-methyl-1H-pyrazole
CID 146049296
5-(1,1-difluoroethyl)-4-iodo-1-methyl-1H-pyrazole
CID 155978167
1-Tert-butyl-3-ethyl-4-(trifluoromethyl)pyrazole
CID 14175133

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole?
The IUPAC name of 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole (CID 90310421) is 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole is CCc1c(I)cnn1C(F)(F)F.
What is the InChIKey of 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole?
The InChIKey is XBYYAFSVQFUDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2/c1-2-5-4(10)3-11-12(5)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole?
5-ethyl-4-iodo-1-(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 5-ethyl-4-iodo-1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 90310421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).