N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide

C24H22ClN3O2S — CID 19483502

About N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483502) has the molecular formula C24H22ClN3O2S and a molecular weight of 451.98 g/mol. Its IUPAC name is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19483502
• Molecular Formula: C24H22ClN3O2S
• Molecular Weight: 451.98 g/mol
• Exact Mass: 451.11
• IUPAC Name: N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(OCc2csc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c2)c(C)c1
• InChI: InChI=1S/C24H22ClN3O2S/c1-16-3-8-21(17(2)11-16)30-14-19-12-22(31-15-19)24(29)26-23-9-10-28(27-23)13-18-4-6-20(25)7-5-18/h3-12,15H,13-14H2,1-2H3,(H,26,27,29)
• InChIKey: DDSZTZODDYFNKK-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.98
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide (CID 19483502) is N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is Cc1ccc(OCc2csc(C(=O)Nc3ccn(Cc4ccc(Cl)cc4)n3)c2)c(C)c1.

What is the InChIKey of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?

The InChIKey is DDSZTZODDYFNKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN3O2S/c1-16-3-8-21(17(2)11-16)30-14-19-12-22(31-15-19)24(29)26-23-9-10-28(27-23)13-18-4-6-20(25)7-5-18/h3-12,15H,13-14H2,1-2H3,(H,26,27,29).

What are the key properties of N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 451.98 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(2,4-dimethylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).