N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide

C21H18Cl2N4O4 — CID 24594631

About N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide (PubChem CID 24594631) has the molecular formula C21H18Cl2N4O4 and a molecular weight of 461.31 g/mol. Its IUPAC name is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide
• PubChem CID: 24594631
• Molecular Formula: C21H18Cl2N4O4
• Molecular Weight: 461.31 g/mol
• Exact Mass: 460.07
• IUPAC Name: N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide
• SMILES: CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H18Cl2N4O4/c1-27(11-19(28)25-13-3-4-15(22)16(23)9-13)21(29)14-10-24-26-20(14)12-2-5-17-18(8-12)31-7-6-30-17/h2-5,8-10H,6-7,11H2,1H3,(H,24,26)(H,25,28)
• InChIKey: HFRXRMIMJZXDFY-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 96.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.31
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide (CID 24594631) is N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide is CN(CC(=O)Nc1ccc(Cl)c(Cl)c1)C(=O)c1cn[nH]c1-c1ccc2c(c1)OCCO2.

What is the InChIKey of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide?

The InChIKey is HFRXRMIMJZXDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O4/c1-27(11-19(28)25-13-3-4-15(22)16(23)9-13)21(29)14-10-24-26-20(14)12-2-5-17-18(8-12)31-7-6-30-17/h2-5,8-10H,6-7,11H2,1H3,(H,24,26)(H,25,28).

What are the key properties of N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide?

N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide has a molecular weight of 461.31 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dichloroanilino)-2-oxoethyl]-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 24594631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).