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

C23H21ClN4O2S — CID 46269439

IUPAC3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C23H21ClN4O2S/c1-14-5-3-4-6-19(14)25-21(29)12-11-18-15(2)27-28(22(18)30)23-26-20(13-31-23)16-7-9-17(24)10-8-16/h3-10,13,27H,11-12H2,1-2H3,(H,25,29)
InChIKeyCOZINMILRNVIBF-UHFFFAOYSA-N
MW452.97 g/mol
LogP5.13
Rot. Bonds6

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

3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide (PubChem CID 46269439) has the molecular formula C23H21ClN4O2S and a molecular weight of 452.97 g/mol. Its IUPAC name is 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide
PubChem CID46269439
Molecular FormulaC23H21ClN4O2S
Molecular Weight452.97 g/mol
Exact Mass452.11
IUPAC Name3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O
InChIInChI=1S/C23H21ClN4O2S/c1-14-5-3-4-6-19(14)25-21(29)12-11-18-15(2)27-28(22(18)30)23-26-20(13-31-23)16-7-9-17(24)10-8-16/h3-10,13,27H,11-12H2,1-2H3,(H,25,29)
InChIKeyCOZINMILRNVIBF-UHFFFAOYSA-N
XLogP5.13
TPSA79.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.97
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide (CID 46269439) is 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCc1c(C)[nH]n(-c2nc(-c3ccc(Cl)cc3)cs2)c1=O.
What is the InChIKey of 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide?
The InChIKey is COZINMILRNVIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O2S/c1-14-5-3-4-6-19(14)25-21(29)12-11-18-15(2)27-28(22(18)30)23-26-20(13-31-23)16-7-9-17(24)10-8-16/h3-10,13,27H,11-12H2,1-2H3,(H,25,29).
What are the key properties of 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide?
3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide has a molecular weight of 452.97 g/mol, XLogP of 5.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-5-methyl-3-oxo-1H-pyrazol-4-yl]-N-(2-methylphenyl)propanamide is sourced from PubChem (CID 46269439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).