2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

C20H23ClN4O2S — CID 43013000

About 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (PubChem CID 43013000) has the molecular formula C20H23ClN4O2S and a molecular weight of 418.95 g/mol. Its IUPAC name is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

Molecular Properties

• Compound Name: 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• PubChem CID: 43013000
• Molecular Formula: C20H23ClN4O2S
• Molecular Weight: 418.95 g/mol
• Exact Mass: 418.12
• IUPAC Name: 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• SMILES: Cc1c(NC(=O)C(C)N(C)Cc2ccc(Cl)s2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C20H23ClN4O2S/c1-13-18(20(27)25(24(13)4)15-8-6-5-7-9-15)22-19(26)14(2)23(3)12-16-10-11-17(21)28-16/h5-11,14H,12H2,1-4H3,(H,22,26)
• InChIKey: PDNWVVKCDMWURU-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 59.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.95
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The IUPAC name of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide (CID 43013000) is 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide.

What is the SMILES notation for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The canonical SMILES for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is Cc1c(NC(=O)C(C)N(C)Cc2ccc(Cl)s2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

The InChIKey is PDNWVVKCDMWURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O2S/c1-13-18(20(27)25(24(13)4)15-8-6-5-7-9-15)22-19(26)14(2)23(3)12-16-10-11-17(21)28-16/h5-11,14H,12H2,1-4H3,(H,22,26).

What are the key properties of 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide?

2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide has a molecular weight of 418.95 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-chlorothiophen-2-yl)methyl-methylamino]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide is sourced from PubChem (CID 43013000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).