5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile

C16H12BrFIN5O — CID 164719545

IUPAC5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
SMILESCCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C16H12BrFIN5O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19/h3-6,8,15,25H,2H2,1H3
InChIKeyJDKGXICXLNEIFM-UHFFFAOYSA-N
MW516.11 g/mol
LogP3.55
Rot. Bonds4

About 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile

5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile (PubChem CID 164719545) has the molecular formula C16H12BrFIN5O and a molecular weight of 516.11 g/mol. Its IUPAC name is 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
PubChem CID164719545
Molecular FormulaC16H12BrFIN5O
Molecular Weight516.11 g/mol
Exact Mass514.93
IUPAC Name5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile
SMILESCCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br
InChIInChI=1S/C16H12BrFIN5O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19/h3-6,8,15,25H,2H2,1H3
InChIKeyJDKGXICXLNEIFM-UHFFFAOYSA-N
XLogP3.55
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.11
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile?
The IUPAC name of 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile (CID 164719545) is 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile?
The canonical SMILES for 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile is CCn1ncc(C(O)c2cc(C#N)nn2-c2ccc(F)cc2I)c1Br.
What is the InChIKey of 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile?
The InChIKey is JDKGXICXLNEIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFIN5O/c1-2-23-16(17)11(8-21-23)15(25)14-6-10(7-20)22-24(14)13-4-3-9(18)5-12(13)19/h3-6,8,15,25H,2H2,1H3.
What are the key properties of 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile?
5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile has a molecular weight of 516.11 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-1-ethylpyrazol-4-yl)-hydroxymethyl]-1-(4-fluoro-2-iodophenyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 164719545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).