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

C22H17Cl2N3O2S — CID 19503406

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

4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19503406) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19503406
• Molecular Formula: C22H17Cl2N3O2S
• Molecular Weight: 458.37 g/mol
• Exact Mass: 457.04
• IUPAC Name: 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1cc(COc2ccc(Cl)cc2)cs1
• InChI: InChI=1S/C22H17Cl2N3O2S/c23-17-4-6-20(7-5-17)29-13-16-9-21(30-14-16)22(28)26-19-10-25-27(12-19)11-15-2-1-3-18(24)8-15/h1-10,12,14H,11,13H2,(H,26,28)
• InChIKey: XWRTVUSAZCTJGO-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.37
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 19503406) is 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2cccc(Cl)c2)c1)c1cc(COc2ccc(Cl)cc2)cs1.

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

The InChIKey is XWRTVUSAZCTJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c23-17-4-6-20(7-5-17)29-13-16-9-21(30-14-16)22(28)26-19-10-25-27(12-19)11-15-2-1-3-18(24)8-15/h1-10,12,14H,11,13H2,(H,26,28).

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

4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 458.37 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-chlorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19503406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).