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

C21H20ClN5O2S — CID 19503218

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

4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19503218) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19503218
• Molecular Formula: C21H20ClN5O2S
• Molecular Weight: 441.94 g/mol
• Exact Mass: 441.10
• IUPAC Name: 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• SMILES: Cc1nn(C)cc1Cn1cc(NC(=O)c2cc(COc3ccccc3Cl)cs2)cn1
• InChI: InChI=1S/C21H20ClN5O2S/c1-14-16(9-26(2)25-14)10-27-11-17(8-23-27)24-21(28)20-7-15(13-30-20)12-29-19-6-4-3-5-18(19)22/h3-9,11,13H,10,12H2,1-2H3,(H,24,28)
• InChIKey: SHUUCGITQWTDOY-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.94
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 19503218) is 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is Cc1nn(C)cc1Cn1cc(NC(=O)c2cc(COc3ccccc3Cl)cs2)cn1.

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

The InChIKey is SHUUCGITQWTDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-14-16(9-26(2)25-14)10-27-11-17(8-23-27)24-21(28)20-7-15(13-30-20)12-29-19-6-4-3-5-18(19)22/h3-9,11,13H,10,12H2,1-2H3,(H,24,28).

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

4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 441.94 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-chlorophenoxy)methyl]-N-[1-[(1,3-dimethylpyrazol-4-yl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19503218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).