N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C19H20ClN5O2S — CID 136902468

About N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 136902468) has the molecular formula C19H20ClN5O2S and a molecular weight of 417.92 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

• Compound Name: N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
• PubChem CID: 136902468
• Molecular Formula: C19H20ClN5O2S
• Molecular Weight: 417.92 g/mol
• Exact Mass: 417.10
• IUPAC Name: N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
• SMILES: CSc1nc(C)c(CCC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c(=O)[nH]1
• InChI: InChI=1S/C19H20ClN5O2S/c1-12-16(18(27)24-19(23-12)28-2)7-8-17(26)21-9-13-10-22-25(11-13)15-5-3-14(20)4-6-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,26)(H,23,24,27)
• InChIKey: YGXLPKSTDZAMJY-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 92.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.92
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?

The IUPAC name of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 136902468) is N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

What is the SMILES notation for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?

The canonical SMILES for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NCc2cnn(-c3ccc(Cl)cc3)c2)c(=O)[nH]1.

What is the InChIKey of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?

The InChIKey is YGXLPKSTDZAMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2S/c1-12-16(18(27)24-19(23-12)28-2)7-8-17(26)21-9-13-10-22-25(11-13)15-5-3-14(20)4-6-15/h3-6,10-11H,7-9H2,1-2H3,(H,21,26)(H,23,24,27).

What are the key properties of N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?

N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 417.92 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 136902468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).