5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

C9H9IN4O — CID 66310786

IUPAC5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cn2cncc(I)c2=O)cn1
InChIInChI=1S/C9H9IN4O/c1-13-4-7(2-12-13)5-14-6-11-3-8(10)9(14)15/h2-4,6H,5H2,1H3
InChIKeyRJFXNSHKVAIHSG-UHFFFAOYSA-N
MW316.10 g/mol
LogP0.63
Rot. Bonds2

About 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one

5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (PubChem CID 66310786) has the molecular formula C9H9IN4O and a molecular weight of 316.10 g/mol. Its IUPAC name is 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
PubChem CID66310786
Molecular FormulaC9H9IN4O
Molecular Weight316.10 g/mol
Exact Mass315.98
IUPAC Name5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one
SMILESCn1cc(Cn2cncc(I)c2=O)cn1
InChIInChI=1S/C9H9IN4O/c1-13-4-7(2-12-13)5-14-6-11-3-8(10)9(14)15/h2-4,6H,5H2,1H3
InChIKeyRJFXNSHKVAIHSG-UHFFFAOYSA-N
XLogP0.63
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R)-1-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]propan-1-amine
CID 104942643
5-iodo-3-[(2-propan-2-yl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 66310547
3-(2-ethoxyethyl)-5-iodopyrimidin-4-one
CID 66309062
3-(3-chloro-2-methylpropyl)-5-iodopyrimidin-4-one
CID 66309905
5-amino-1-[(1-methylpyrazol-4-yl)methyl]pyridin-2-one
CID 61314187
tert-butyl N-[2-[3-[(1-methylpyrazol-4-yl)methyl]imidazol-4-yl]ethyl]carbamate
CID 104952142
3-[(1-butan-2-ylpyrazol-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308642
3-[3-(4-aminophenyl)propyl]-5-iodopyrimidin-4-one
CID 113384371
5-iodo-3-[2-(2-oxo-1-pyridinyl)ethyl]pyrimidin-4-one
CID 82907417
1-methyl-4-[(2-methylimidazol-1-yl)methyl]pyrazole
CID 62403698
N-[[3-[2-(1-methylpyrazol-4-yl)ethyl]imidazol-4-yl]methyl]propan-2-amine
CID 80686896
5-iodo-3-[4-(2-methylpropylamino)butyl]pyrimidin-4-one
CID 66308876

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one (CID 66310786) is 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is Cn1cc(Cn2cncc(I)c2=O)cn1.
What is the InChIKey of 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
The InChIKey is RJFXNSHKVAIHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IN4O/c1-13-4-7(2-12-13)5-14-6-11-3-8(10)9(14)15/h2-4,6H,5H2,1H3.
What are the key properties of 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one?
5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one has a molecular weight of 316.10 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3-[(1-methylpyrazol-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66310786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).