2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide

C22H19ClN4O3S — CID 46269245

IUPAC2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1
InChIInChI=1S/C22H19ClN4O3S/c1-13-18(11-20(28)24-16-4-3-5-17(10-16)30-2)21(29)27(26-13)22-25-19(12-31-22)14-6-8-15(23)9-7-14/h3-10,12,26H,11H2,1-2H3,(H,24,28)
InChIKeyVWXXVPUHVDLVLB-UHFFFAOYSA-N
MW454.94 g/mol
LogP4.44
Rot. Bonds6

About 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide

2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide (PubChem CID 46269245) has the molecular formula C22H19ClN4O3S and a molecular weight of 454.94 g/mol. Its IUPAC name is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide
PubChem CID46269245
Molecular FormulaC22H19ClN4O3S
Molecular Weight454.94 g/mol
Exact Mass454.09
IUPAC Name2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide
SMILESCOc1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1
InChIInChI=1S/C22H19ClN4O3S/c1-13-18(11-20(28)24-16-4-3-5-17(10-16)30-2)21(29)27(26-13)22-25-19(12-31-22)14-6-8-15(23)9-7-14/h3-10,12,26H,11H2,1-2H3,(H,24,28)
InChIKeyVWXXVPUHVDLVLB-UHFFFAOYSA-N
XLogP4.44
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.94
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methoxyphenyl)-3-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]propanamide
CID 50750988
N-(4-methoxyphenyl)-2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]acetamide
CID 50750622
N-(3-acetylphenyl)-2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]acetamide
CID 20898666
N-(3,4-dimethylphenyl)-2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetamide
CID 46269222
2-[5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)acetamide
CID 50750668
N-(2-ethoxyphenyl)-2-[5-methyl-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]acetamide
CID 46269228
3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide
CID 46269439
N-(3-chlorophenyl)-2-[1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 53045309
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-4-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1H-pyrazol-3-one
CID 46269234
methyl 3-[2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]propanoate
CID 46269430
2-(4-chlorophenyl)-N-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]sulfanylphenyl]acetamide
CID 18899377
N-(3-chlorophenyl)-3-[5-methyl-2-(4-methyl-1,3-thiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]propanamide
CID 50750942

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide?
The IUPAC name of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide (CID 46269245) is 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide?
The canonical SMILES for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)Cc2c(C)[nH]n(-c3nc(-c4ccc(Cl)cc4)cs3)c2=O)c1.
What is the InChIKey of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide?
The InChIKey is VWXXVPUHVDLVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3S/c1-13-18(11-20(28)24-16-4-3-5-17(10-16)30-2)21(29)27(26-13)22-25-19(12-31-22)14-6-8-15(23)9-7-14/h3-10,12,26H,11H2,1-2H3,(H,24,28).
What are the key properties of 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide?
2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 454.94 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 46269245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).