3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one

C20H17IN4O2 — CID 1258831

IUPAC3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H17IN4O2/c1-12-18(20(27)25(23(12)3)15-7-5-4-6-8-15)24-13(2)22-17-10-9-14(21)11-16(17)19(24)26/h4-11H,1-3H3
InChIKeyJTFVPMSXVKEMOS-UHFFFAOYSA-N
MW472.29 g/mol
LogP3.10
Rot. Bonds2

About 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one

3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one (PubChem CID 1258831) has the molecular formula C20H17IN4O2 and a molecular weight of 472.29 g/mol. Its IUPAC name is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one
PubChem CID1258831
Molecular FormulaC20H17IN4O2
Molecular Weight472.29 g/mol
Exact Mass472.04
IUPAC Name3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one
SMILESCc1nc2ccc(I)cc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C20H17IN4O2/c1-12-18(20(27)25(23(12)3)15-7-5-4-6-8-15)24-13(2)22-17-10-9-14(21)11-16(17)19(24)26/h4-11H,1-3H3
InChIKeyJTFVPMSXVKEMOS-UHFFFAOYSA-N
XLogP3.10
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.29
LogP ≤ 53.10
H-Bond Donors ≤ 50
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 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one?
The IUPAC name of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one (CID 1258831) is 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one.
What is the SMILES notation for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one?
The canonical SMILES for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one is Cc1nc2ccc(I)cc2c(=O)n1-c1c(C)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one?
The InChIKey is JTFVPMSXVKEMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17IN4O2/c1-12-18(20(27)25(23(12)3)15-7-5-4-6-8-15)24-13(2)22-17-10-9-14(21)11-16(17)19(24)26/h4-11H,1-3H3.
What are the key properties of 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one?
3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one has a molecular weight of 472.29 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-6-iodo-2-methylquinazolin-4-one is sourced from PubChem (CID 1258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).