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

C27H21N3O4S — CID 19484369

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

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide (PubChem CID 19484369) has the molecular formula C27H21N3O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
• PubChem CID: 19484369
• Molecular Formula: C27H21N3O4S
• Molecular Weight: 483.55 g/mol
• Exact Mass: 483.13
• IUPAC Name: 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1cc(COc2ccc3c(c2)OCO3)cs1
• InChI: InChI=1S/C27H21N3O4S/c31-27(26-10-18(16-35-26)15-32-22-8-9-24-25(11-22)34-17-33-24)29-21-12-28-30(14-21)13-20-6-3-5-19-4-1-2-7-23(19)20/h1-12,14,16H,13,15,17H2,(H,29,31)
• InChIKey: LFRHKFQQAOXVKG-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.55
LogP ≤ 5	5.71
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-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide?

The IUPAC name of 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide (CID 19484369) is 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide.

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

The canonical SMILES for 4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide is O=C(Nc1cnn(Cc2cccc3ccccc23)c1)c1cc(COc2ccc3c(c2)OCO3)cs1.

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

The InChIKey is LFRHKFQQAOXVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O4S/c31-27(26-10-18(16-35-26)15-32-22-8-9-24-25(11-22)34-17-33-24)29-21-12-28-30(14-21)13-20-6-3-5-19-4-1-2-7-23(19)20/h1-12,14,16H,13,15,17H2,(H,29,31).

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

4-(1,3-benzodioxol-5-yloxymethyl)-N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 5.71, 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-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 19484369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).