4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

C25H22FN3O4S — CID 19483759

About 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19483759) has the molecular formula C25H22FN3O4S and a molecular weight of 479.53 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19483759
• Molecular Formula: C25H22FN3O4S
• Molecular Weight: 479.53 g/mol
• Exact Mass: 479.13
• IUPAC Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
• SMILES: Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(COc2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C25H22FN3O4S/c1-15-24(16(2)29(28-15)11-17-3-5-19(26)6-4-17)27-25(30)23-9-18(13-34-23)12-31-20-7-8-21-22(10-20)33-14-32-21/h3-10,13H,11-12,14H2,1-2H3,(H,27,30)
• InChIKey: NAMSNUBLTBXGNR-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.53
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide (CID 19483759) is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?

The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc(COc2ccc3c(c2)OCO3)cs1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?

The InChIKey is NAMSNUBLTBXGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN3O4S/c1-15-24(16(2)29(28-15)11-17-3-5-19(26)6-4-17)27-25(30)23-9-18(13-34-23)12-31-20-7-8-21-22(10-20)33-14-32-21/h3-10,13H,11-12,14H2,1-2H3,(H,27,30).

What are the key properties of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide?

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 479.53 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19483759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).