3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

C14H9IN4O — CID 63163055

IUPAC3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)nc1-c1ccccc1I
InChIInChI=1S/C14H9IN4O/c15-12-5-2-1-4-11(12)13-10(9-20)8-19(18-13)14-16-6-3-7-17-14/h1-9H
InChIKeyVNPKCPSOSCJUSN-UHFFFAOYSA-N
MW376.16 g/mol
LogP2.75
Rot. Bonds3

About 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde

3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (PubChem CID 63163055) has the molecular formula C14H9IN4O and a molecular weight of 376.16 g/mol. Its IUPAC name is 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
PubChem CID63163055
Molecular FormulaC14H9IN4O
Molecular Weight376.16 g/mol
Exact Mass375.98
IUPAC Name3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde
SMILESO=Cc1cn(-c2ncccn2)nc1-c1ccccc1I
InChIInChI=1S/C14H9IN4O/c15-12-5-2-1-4-11(12)13-10(9-20)8-19(18-13)14-16-6-3-7-17-14/h1-9H
InChIKeyVNPKCPSOSCJUSN-UHFFFAOYSA-N
XLogP2.75
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.16
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The IUPAC name of 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde (CID 63163055) is 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde.
What is the SMILES notation for 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The canonical SMILES for 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is O=Cc1cn(-c2ncccn2)nc1-c1ccccc1I.
What is the InChIKey of 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
The InChIKey is VNPKCPSOSCJUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9IN4O/c15-12-5-2-1-4-11(12)13-10(9-20)8-19(18-13)14-16-6-3-7-17-14/h1-9H.
What are the key properties of 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde?
3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde has a molecular weight of 376.16 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-iodophenyl)-1-pyrimidin-2-ylpyrazole-4-carbaldehyde is sourced from PubChem (CID 63163055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).