3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one

C21H17ClN4O3 — CID 118716463

IUPAC3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C21H17ClN4O3/c1-11-18(21(29)25(3)24-11)19(27)13-4-9-17-16(10-13)20(28)26(12(2)23-17)15-7-5-14(22)6-8-15/h4-10,24H,1-3H3
InChIKeyLHJNCJGOJDYWOV-UHFFFAOYSA-N
MW408.85 g/mol
LogP2.91
Rot. Bonds3

About 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one

3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one (PubChem CID 118716463) has the molecular formula C21H17ClN4O3 and a molecular weight of 408.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one
PubChem CID118716463
Molecular FormulaC21H17ClN4O3
Molecular Weight408.85 g/mol
Exact Mass408.10
IUPAC Name3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one
SMILESCc1[nH]n(C)c(=O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1
InChIInChI=1S/C21H17ClN4O3/c1-11-18(21(29)25(3)24-11)19(27)13-4-9-17-16(10-13)20(28)26(12(2)23-17)15-7-5-14(22)6-8-15/h4-10,24H,1-3H3
InChIKeyLHJNCJGOJDYWOV-UHFFFAOYSA-N
XLogP2.91
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.85
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one (CID 118716463) is 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one is Cc1[nH]n(C)c(=O)c1C(=O)c1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1.
What is the InChIKey of 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one?
The InChIKey is LHJNCJGOJDYWOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3/c1-11-18(21(29)25(3)24-11)19(27)13-4-9-17-16(10-13)20(28)26(12(2)23-17)15-7-5-14(22)6-8-15/h4-10,24H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one?
3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one has a molecular weight of 408.85 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-(2,5-dimethyl-3-oxo-1H-pyrazole-4-carbonyl)-2-methylquinazolin-4-one is sourced from PubChem (CID 118716463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).