(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone

C14H10BrFIN5O — CID 164718759

IUPAC(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H10BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7H,2H2,1H3
InChIKeyFINFCRAKSXEKFL-UHFFFAOYSA-N
MW490.07 g/mol
LogP3.22
Rot. Bonds4

About (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone

(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone (PubChem CID 164718759) has the molecular formula C14H10BrFIN5O and a molecular weight of 490.07 g/mol. Its IUPAC name is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone.

Molecular Properties

Compound Name(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
PubChem CID164718759
Molecular FormulaC14H10BrFIN5O
Molecular Weight490.07 g/mol
Exact Mass488.91
IUPAC Name(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone
SMILESCCn1ncc(C(=O)c2cnnn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C14H10BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7H,2H2,1H3
InChIKeyFINFCRAKSXEKFL-UHFFFAOYSA-N
XLogP3.22
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.07
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[5-bromo-1-(2,4,6-trifluorophenyl)pyrazol-4-yl]-3-(difluoromethyl)-1-methylpyrazole-4-carboxamide
CID 140172053
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]triazol-1-yl]-5-fluorophenyl]ethanone
CID 164718657
2-[5-(5-Bromo-1-ethylpyrazole-4-carbonyl)pyrazol-1-yl]-5-fluorobenzaldehyde
CID 164718831
5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)triazole
CID 164719104
3-Bromo-5-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-iodophenyl)pyrazole
CID 164719501
5-Bromo-1-ethyl-4-[[2-(4-fluoro-2-iodophenyl)pyrazol-3-yl]methyl]pyrazole
CID 175413249
1-[2-[5-[(5-Bromo-1-ethylpyrazol-4-yl)methyl]pyrazol-1-yl]-5-fluorophenyl]ethanone
CID 175719189
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-1-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 47079837
(E)-1-[1-(4-fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 48836974
1-(4-fluorophenyl)-N-[(1-methylpyrazol-4-yl)methyl]-N-propan-2-yltriazole-4-carboxamide
CID 53580358
[1-(4-Fluorophenyl)triazol-4-yl]-[2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]methanone
CID 56824936
1-[1-(4-Fluorophenyl)-5-methylpyrazol-4-yl]-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 72026313

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?
The IUPAC name of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone (CID 164718759) is (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone.
What is the SMILES notation for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?
The canonical SMILES for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone is CCn1ncc(C(=O)c2cnnn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?
The InChIKey is FINFCRAKSXEKFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFIN5O/c1-2-21-14(15)9(6-19-21)13(23)12-7-18-20-22(12)11-4-3-8(16)5-10(11)17/h3-7H,2H2,1H3.
What are the key properties of (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone?
(5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone has a molecular weight of 490.07 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-ethylpyrazol-4-yl)-[3-(4-fluoro-2-iodophenyl)triazol-4-yl]methanone is sourced from PubChem (CID 164718759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).