1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

C25H25ClN4O3S — CID 27833135

About 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 27833135) has the molecular formula C25H25ClN4O3S and a molecular weight of 497.02 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• PubChem CID: 27833135
• Molecular Formula: C25H25ClN4O3S
• Molecular Weight: 497.02 g/mol
• Exact Mass: 496.13
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
• SMILES: CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1
• InChI: InChI=1S/C25H25ClN4O3S/c1-4-29(15-23(31)27-20-7-5-6-8-21(20)33-3)24(32)22-13-19-16(2)28-30(25(19)34-22)14-17-9-11-18(26)12-10-17/h5-13H,4,14-15H2,1-3H3,(H,27,31)
• InChIKey: UHRNJFGAYVTKTF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.02
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The IUPAC name of 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide (CID 27833135) is 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide.

What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is CCN(CC(=O)Nc1ccccc1OC)C(=O)c1cc2c(C)nn(Cc3ccc(Cl)cc3)c2s1.

What is the InChIKey of 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

The InChIKey is UHRNJFGAYVTKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O3S/c1-4-29(15-23(31)27-20-7-5-6-8-21(20)33-3)24(32)22-13-19-16(2)28-30(25(19)34-22)14-17-9-11-18(26)12-10-17/h5-13H,4,14-15H2,1-3H3,(H,27,31).

What are the key properties of 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide?

1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 5.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-N-ethyl-N-[2-(2-methoxyanilino)-2-oxoethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 27833135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).