N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide

C22H16Cl2FN3O2S — CID 19505236

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (PubChem CID 19505236) has the molecular formula C22H16Cl2FN3O2S and a molecular weight of 476.36 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
• PubChem CID: 19505236
• Molecular Formula: C22H16Cl2FN3O2S
• Molecular Weight: 476.36 g/mol
• Exact Mass: 475.03
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cc(COc2cccc(Cl)c2)cs1
• InChI: InChI=1S/C22H16Cl2FN3O2S/c23-15-3-1-4-17(8-15)30-12-14-7-21(31-13-14)22(29)27-16-9-26-28(10-16)11-18-19(24)5-2-6-20(18)25/h1-10,13H,11-12H2,(H,27,29)
• InChIKey: OEZKOJBSIPSNPI-UHFFFAOYSA-N
• XLogP: 6.27
• 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	476.36
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide (CID 19505236) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1cc(COc2cccc(Cl)c2)cs1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

The InChIKey is OEZKOJBSIPSNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2FN3O2S/c23-15-3-1-4-17(8-15)30-12-14-7-21(31-13-14)22(29)27-16-9-26-28(10-16)11-18-19(24)5-2-6-20(18)25/h1-10,13H,11-12H2,(H,27,29).

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide has a molecular weight of 476.36 g/mol, XLogP of 6.27, 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-6-fluorophenyl)methyl]pyrazol-4-yl]-4-[(3-chlorophenoxy)methyl]thiophene-2-carboxamide is sourced from PubChem (CID 19505236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).