5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one

C15H13IN4O — CID 66342044

IUPAC5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H13IN4O/c1-11-17-9-14(16)15(21)19(11)10-12-7-8-20(18-12)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyMZOBNGALQXDKIF-UHFFFAOYSA-N
MW392.20 g/mol
LogP2.39
Rot. Bonds3

About 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one

5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 66342044) has the molecular formula C15H13IN4O and a molecular weight of 392.20 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one
PubChem CID66342044
Molecular FormulaC15H13IN4O
Molecular Weight392.20 g/mol
Exact Mass392.01
IUPAC Name5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H13IN4O/c1-11-17-9-14(16)15(21)19(11)10-12-7-8-20(18-12)13-5-3-2-4-6-13/h2-9H,10H2,1H3
InChIKeyMZOBNGALQXDKIF-UHFFFAOYSA-N
XLogP2.39
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.20
LogP ≤ 52.39
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 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one (CID 66342044) is 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1Cc1ccn(-c2ccccc2)n1.
What is the InChIKey of 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one?
The InChIKey is MZOBNGALQXDKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IN4O/c1-11-17-9-14(16)15(21)19(11)10-12-7-8-20(18-12)13-5-3-2-4-6-13/h2-9H,10H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 392.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66342044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).