4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C28H24ClN5O3 — CID 70693878

IUPAC4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClN5O3/c1-17-24(27(35)31-20-12-14-22(37-2)15-13-20)26(32-28(36)30-17)23-16-34(21-6-4-3-5-7-21)33-25(23)18-8-10-19(29)11-9-18/h3-16,26H,1-2H3,(H,31,35)(H2,30,32,36)
InChIKeySOEYYNJJQLCLHU-UHFFFAOYSA-N
MW513.99 g/mol
LogP5.47
Rot. Bonds6

About 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 70693878) has the molecular formula C28H24ClN5O3 and a molecular weight of 513.99 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID70693878
Molecular FormulaC28H24ClN5O3
Molecular Weight513.99 g/mol
Exact Mass513.16
IUPAC Name4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClN5O3/c1-17-24(27(35)31-20-12-14-22(37-2)15-13-20)26(32-28(36)30-17)23-16-34(21-6-4-3-5-7-21)33-25(23)18-8-10-19(29)11-9-18/h3-16,26H,1-2H3,(H,31,35)(H2,30,32,36)
InChIKeySOEYYNJJQLCLHU-UHFFFAOYSA-N
XLogP5.47
TPSA97.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.99
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 70693878) is 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1ccc(NC(=O)C2=C(C)NC(=O)NC2c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is SOEYYNJJQLCLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O3/c1-17-24(27(35)31-20-12-14-22(37-2)15-13-20)26(32-28(36)30-17)23-16-34(21-6-4-3-5-7-21)33-25(23)18-8-10-19(29)11-9-18/h3-16,26H,1-2H3,(H,31,35)(H2,30,32,36).
What are the key properties of 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 513.99 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 70693878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).