(Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid

C29H19ClN2O4 — CID 10255211

About (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid

(Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid (PubChem CID 10255211) has the molecular formula C29H19ClN2O4 and a molecular weight of 494.93 g/mol. Its IUPAC name is (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid
• PubChem CID: 10255211
• Molecular Formula: C29H19ClN2O4
• Molecular Weight: 494.93 g/mol
• Exact Mass: 494.10
• IUPAC Name: (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1cc(-c2ccc3c(c2)OCO3)n(-c2ccc3ccccc3c2)n1)c1cccc(Cl)c1
• InChI: InChI=1S/C29H19ClN2O4/c30-22-7-3-6-20(12-22)25(29(33)34)15-23-16-26(21-9-11-27-28(14-21)36-17-35-27)32(31-23)24-10-8-18-4-1-2-5-19(18)13-24/h1-16H,17H2,(H,33,34)/b25-15-
• InChIKey: ICEFHMSVJLAMHD-MYYYXRDXSA-N
• XLogP: 6.70
• TPSA: 73.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.93
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid?

The IUPAC name of (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid (CID 10255211) is (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid.

What is the SMILES notation for (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid?

The canonical SMILES for (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1cc(-c2ccc3c(c2)OCO3)n(-c2ccc3ccccc3c2)n1)c1cccc(Cl)c1.

What is the InChIKey of (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid?

The InChIKey is ICEFHMSVJLAMHD-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H19ClN2O4/c30-22-7-3-6-20(12-22)25(29(33)34)15-23-16-26(21-9-11-27-28(14-21)36-17-35-27)32(31-23)24-10-8-18-4-1-2-5-19(18)13-24/h1-16H,17H2,(H,33,34)/b25-15-.

What are the key properties of (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid?

(Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid has a molecular weight of 494.93 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 10255211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).