N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

C23H18Cl2FN3O2S — CID 19483383

About N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19483383) has the molecular formula C23H18Cl2FN3O2S and a molecular weight of 490.39 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19483383
• Molecular Formula: C23H18Cl2FN3O2S
• Molecular Weight: 490.39 g/mol
• Exact Mass: 489.05
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide
• SMILES: Cc1cc(OCc2csc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)ccc1Cl
• InChI: InChI=1S/C23H18Cl2FN3O2S/c1-14-6-19(4-5-20(14)24)31-12-15-7-22(32-13-15)23(30)28-18-9-27-29(11-18)10-16-2-3-17(26)8-21(16)25/h2-9,11,13H,10,12H2,1H3,(H,28,30)
• InChIKey: OOXQAPAHWPLUQS-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.39
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide (CID 19483383) is N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is Cc1cc(OCc2csc(C(=O)Nc3cnn(Cc4ccc(F)cc4Cl)c3)c2)ccc1Cl.

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

The InChIKey is OOXQAPAHWPLUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2FN3O2S/c1-14-6-19(4-5-20(14)24)31-12-15-7-22(32-13-15)23(30)28-18-9-27-29(11-18)10-16-2-3-17(26)8-21(16)25/h2-9,11,13H,10,12H2,1H3,(H,28,30).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 490.39 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-4-[(4-chloro-3-methylphenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).