(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

C16H12BrF4IN4O — CID 164719094

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C16H12BrF4IN4O/c1-2-25-15(17)9(7-23-25)14(27)12-6-13(16(19,20)21)24-26(12)11-4-3-8(18)5-10(11)22/h3-7,14,27H,2H2,1H3
InChIKeyBJKDQEOMTVZOQK-UHFFFAOYSA-N
MW559.10 g/mol
LogP4.70
Rot. Bonds4

About (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol

(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (PubChem CID 164719094) has the molecular formula C16H12BrF4IN4O and a molecular weight of 559.10 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
PubChem CID164719094
Molecular FormulaC16H12BrF4IN4O
Molecular Weight559.10 g/mol
Exact Mass557.92
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol
SMILESCCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C16H12BrF4IN4O/c1-2-25-15(17)9(7-23-25)14(27)12-6-13(16(19,20)21)24-26(12)11-4-3-8(18)5-10(11)22/h3-7,14,27H,2H2,1H3
InChIKeyBJKDQEOMTVZOQK-UHFFFAOYSA-N
XLogP4.70
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.10
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol (CID 164719094) is (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is CCn1ncc(C(O)c2cc(C(F)(F)F)nn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
The InChIKey is BJKDQEOMTVZOQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF4IN4O/c1-2-25-15(17)9(7-23-25)14(27)12-6-13(16(19,20)21)24-26(12)11-4-3-8(18)5-10(11)22/h3-7,14,27H,2H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol?
(5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol has a molecular weight of 559.10 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[1-(4-fluoro-2-iodophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 164719094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).