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

C22H16Cl3N3O2S — CID 19505306

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

4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19505306) has the molecular formula C22H16Cl3N3O2S and a molecular weight of 492.82 g/mol. Its IUPAC name is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19505306
• Molecular Formula: C22H16Cl3N3O2S
• Molecular Weight: 492.82 g/mol
• Exact Mass: 491.00
• IUPAC Name: 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc(COc2cccc(Cl)c2)cs1
• InChI: InChI=1S/C22H16Cl3N3O2S/c23-16-2-1-3-18(8-16)30-12-15-7-21(31-13-15)22(29)27-17-9-26-28(11-17)10-14-4-5-19(24)20(25)6-14/h1-9,11,13H,10,12H2,(H,27,29)
• InChIKey: UVJTUCLIICZVRQ-UHFFFAOYSA-N
• XLogP: 6.78
• 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	492.82
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 19505306) is 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2ccc(Cl)c(Cl)c2)c1)c1cc(COc2cccc(Cl)c2)cs1.

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

The InChIKey is UVJTUCLIICZVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3N3O2S/c23-16-2-1-3-18(8-16)30-12-15-7-21(31-13-15)22(29)27-17-9-26-28(11-17)10-14-4-5-19(24)20(25)6-14/h1-9,11,13H,10,12H2,(H,27,29).

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

4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 492.82 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-chlorophenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19505306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).