5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

C16H13FIN5O — CID 164719495

IUPAC5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H13FIN5O/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18/h3-7,16,24H,1-2H3
InChIKeyHQSRMARZJCEQEO-UHFFFAOYSA-N
MW437.22 g/mol
LogP2.61
Rot. Bonds3

About 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile

5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (PubChem CID 164719495) has the molecular formula C16H13FIN5O and a molecular weight of 437.22 g/mol. Its IUPAC name is 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
PubChem CID164719495
Molecular FormulaC16H13FIN5O
Molecular Weight437.22 g/mol
Exact Mass437.01
IUPAC Name5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile
SMILESCc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1
InChIInChI=1S/C16H13FIN5O/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18/h3-7,16,24H,1-2H3
InChIKeyHQSRMARZJCEQEO-UHFFFAOYSA-N
XLogP2.61
TPSA79.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.22
LogP ≤ 52.61
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-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The IUPAC name of 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile (CID 164719495) is 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile.
What is the SMILES notation for 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The canonical SMILES for 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is Cc1cc(C(O)c2cc(C#N)nn2C)n(-c2ccc(F)cc2I)n1.
What is the InChIKey of 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
The InChIKey is HQSRMARZJCEQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FIN5O/c1-9-5-15(16(24)14-7-11(8-19)21-22(14)2)23(20-9)13-4-3-10(17)6-12(13)18/h3-7,16,24H,1-2H3.
What are the key properties of 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile?
5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile has a molecular weight of 437.22 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(4-fluoro-2-iodophenyl)-5-methylpyrazol-3-yl]-hydroxymethyl]-1-methylpyrazole-3-carbonitrile is sourced from PubChem (CID 164719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).