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

C23H18ClN3O4S — CID 19484402

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

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19484402) has the molecular formula C23H18ClN3O4S and a molecular weight of 467.93 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19484402
• Molecular Formula: C23H18ClN3O4S
• Molecular Weight: 467.93 g/mol
• Exact Mass: 467.07
• IUPAC Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(COc2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C23H18ClN3O4S/c24-19-4-2-1-3-16(19)10-27-11-17(9-25-27)26-23(28)22-7-15(13-32-22)12-29-18-5-6-20-21(8-18)31-14-30-20/h1-9,11,13H,10,12,14H2,(H,26,28)
• InChIKey: YRQPPVXWYLASMV-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.93
LogP ≤ 5	5.21
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-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide (CID 19484402) is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2ccccc2Cl)c1)c1cc(COc2ccc3c(c2)OCO3)cs1.

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

The InChIKey is YRQPPVXWYLASMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O4S/c24-19-4-2-1-3-16(19)10-27-11-17(9-25-27)26-23(28)22-7-15(13-32-22)12-29-18-5-6-20-21(8-18)31-14-30-20/h1-9,11,13H,10,12,14H2,(H,26,28).

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

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 467.93 g/mol, XLogP of 5.21, 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-[(2-chlorophenyl)methyl]pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19484402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).