1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol

C6H6F3IN2O — CID 137364102

IUPAC1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(C(F)(F)F)cc1I
InChIInChI=1S/C6H6F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2-3,13H,1H3
InChIKeyOAZVPAZZJACLSO-UHFFFAOYSA-N
MW306.03 g/mol
LogP2.02
Rot. Bonds1

About 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol

1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol (PubChem CID 137364102) has the molecular formula C6H6F3IN2O and a molecular weight of 306.03 g/mol. Its IUPAC name is 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol.

Molecular Properties

Compound Name1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol
PubChem CID137364102
Molecular FormulaC6H6F3IN2O
Molecular Weight306.03 g/mol
Exact Mass305.95
IUPAC Name1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol
SMILESCC(O)c1nn(C(F)(F)F)cc1I
InChIInChI=1S/C6H6F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2-3,13H,1H3
InChIKeyOAZVPAZZJACLSO-UHFFFAOYSA-N
XLogP2.02
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.03
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-ol
CID 26370413
(1S)-1-(1-methyl-1H-pyrazol-3-yl)ethan-1-ol
CID 26370414
1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 63961152
(1R)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 95258266
(1R)-1-(1,4-dimethyl-1H-pyrazol-5-yl)ethan-1-ol
CID 154828527
2,2,2-trifluoro-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 63962847
(1S)-1-(1-methyl-1H-pyrazol-5-yl)ethan-1-ol
CID 95258265
2,2,2-trifluoro-1-[1-(propan-2-yl)-1H-pyrazol-5-yl]ethan-1-ol
CID 126973841
(1S)-1-(1,4-dimethyl-1H-pyrazol-5-yl)ethan-1-ol
CID 154832493
(1R)-1-(1,4-dimethyl-1H-pyrazol-3-yl)ethan-1-ol
CID 165723508
(1S)-2-ethyl-1-(4-fluoro-1-methylpyrazol-5-yl)butan-1-ol
CID 139090699
(E)-1-[1-methyl-4-(trifluoromethyl)pyrazol-5-yl]but-2-en-1-ol
CID 101394454

Frequently Asked Questions

What is the IUPAC name of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol?
The IUPAC name of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol (CID 137364102) is 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol.
What is the SMILES notation for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol?
The canonical SMILES for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol is CC(O)c1nn(C(F)(F)F)cc1I.
What is the InChIKey of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol?
The InChIKey is OAZVPAZZJACLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3IN2O/c1-3(13)5-4(10)2-12(11-5)6(7,8)9/h2-3,13H,1H3.
What are the key properties of 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol?
1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol has a molecular weight of 306.03 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-iodo-1-(trifluoromethyl)pyrazol-3-yl]ethanol is sourced from PubChem (CID 137364102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).