3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one

C12H15IN4O — CID 66308642

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCC(C)n1ccc(Cn2cncc(I)c2=O)n1
InChIInChI=1S/C12H15IN4O/c1-3-9(2)17-5-4-10(15-17)7-16-8-14-6-11(13)12(16)18/h4-6,8-9H,3,7H2,1-2H3
InChIKeyIVDCBPVJWZWSDC-UHFFFAOYSA-N
MW358.18 g/mol
LogP2.06
Rot. Bonds4

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one

3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one (PubChem CID 66308642) has the molecular formula C12H15IN4O and a molecular weight of 358.18 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
PubChem CID66308642
Molecular FormulaC12H15IN4O
Molecular Weight358.18 g/mol
Exact Mass358.03
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
SMILESCCC(C)n1ccc(Cn2cncc(I)c2=O)n1
InChIInChI=1S/C12H15IN4O/c1-3-9(2)17-5-4-10(15-17)7-16-8-14-6-11(13)12(16)18/h4-6,8-9H,3,7H2,1-2H3
InChIKeyIVDCBPVJWZWSDC-UHFFFAOYSA-N
XLogP2.06
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.18
LogP ≤ 52.06
H-Bond Donors ≤ 50
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 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one (CID 66308642) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one is CCC(C)n1ccc(Cn2cncc(I)c2=O)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one?
The InChIKey is IVDCBPVJWZWSDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IN4O/c1-3-9(2)17-5-4-10(15-17)7-16-8-14-6-11(13)12(16)18/h4-6,8-9H,3,7H2,1-2H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one has a molecular weight of 358.18 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one is sourced from PubChem (CID 66308642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).