1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide

C21H19ClN4OS2 — CID 134016060

About 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide (PubChem CID 134016060) has the molecular formula C21H19ClN4OS2 and a molecular weight of 443.00 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide
• PubChem CID: 134016060
• Molecular Formula: C21H19ClN4OS2
• Molecular Weight: 443.00 g/mol
• Exact Mass: 442.07
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide
• SMILES: Cc1nc(-c2ccc(CCNC(=O)c3cnn(Cc4ccccc4Cl)c3)s2)cs1
• InChI: InChI=1S/C21H19ClN4OS2/c1-14-25-19(13-28-14)20-7-6-17(29-20)8-9-23-21(27)16-10-24-26(12-16)11-15-4-2-3-5-18(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27)
• InChIKey: MKIIFMJQVXGQBJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.00
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide (CID 134016060) is 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide is Cc1nc(-c2ccc(CCNC(=O)c3cnn(Cc4ccccc4Cl)c3)s2)cs1.

What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide?

The InChIKey is MKIIFMJQVXGQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4OS2/c1-14-25-19(13-28-14)20-7-6-17(29-20)8-9-23-21(27)16-10-24-26(12-16)11-15-4-2-3-5-18(15)22/h2-7,10,12-13H,8-9,11H2,1H3,(H,23,27).

What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide?

1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide has a molecular weight of 443.00 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-N-[2-[5-(2-methyl-1,3-thiazol-4-yl)thiophen-2-yl]ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134016060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).