3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

C19H12Cl2N2O3 — CID 123340049

About 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one

3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 123340049) has the molecular formula C19H12Cl2N2O3 and a molecular weight of 387.22 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
• PubChem CID: 123340049
• Molecular Formula: C19H12Cl2N2O3
• Molecular Weight: 387.22 g/mol
• Exact Mass: 386.02
• IUPAC Name: 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one
• SMILES: O=C(C=Cc1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C19H12Cl2N2O3/c20-14-4-1-12(7-15(14)21)17(24)5-3-13-9-16(23-22-13)11-2-6-18-19(8-11)26-10-25-18/h1-9H,10H2,(H,22,23)
• InChIKey: CRYRWCCDGROMEK-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.22
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?

The IUPAC name of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one (CID 123340049) is 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one.

What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?

The canonical SMILES for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(C=Cc1cc(-c2ccc3c(c2)OCO3)n[nH]1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?

The InChIKey is CRYRWCCDGROMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3/c20-14-4-1-12(7-15(14)21)17(24)5-3-13-9-16(23-22-13)11-2-6-18-19(8-11)26-10-25-18/h1-9H,10H2,(H,22,23).

What are the key properties of 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one?

3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 387.22 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,3-benzodioxol-5-yl)-1H-pyrazol-5-yl]-1-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 123340049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).