N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

C23H18Cl2N4O3 — CID 5041380

About N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (PubChem CID 5041380) has the molecular formula C23H18Cl2N4O3 and a molecular weight of 469.33 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
• PubChem CID: 5041380
• Molecular Formula: C23H18Cl2N4O3
• Molecular Weight: 469.33 g/mol
• Exact Mass: 468.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide
• SMILES: Cn1cccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccc(Cl)c(Cl)c2)n1
• InChI: InChI=1S/C23H18Cl2N4O3/c1-28-8-2-3-19(28)18-11-20(29(27-18)15-5-6-16(24)17(25)10-15)23(30)26-12-14-4-7-21-22(9-14)32-13-31-21/h2-11H,12-13H2,1H3,(H,26,30)
• InChIKey: UQDMCYBOWFZHHZ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 70.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.33
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide (CID 5041380) is N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is Cn1cccc1-c1cc(C(=O)NCc2ccc3c(c2)OCO3)n(-c2ccc(Cl)c(Cl)c2)n1.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

The InChIKey is UQDMCYBOWFZHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N4O3/c1-28-8-2-3-19(28)18-11-20(29(27-18)15-5-6-16(24)17(25)10-15)23(30)26-12-14-4-7-21-22(9-14)32-13-31-21/h2-11H,12-13H2,1H3,(H,26,30).

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide?

N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide has a molecular weight of 469.33 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(3,4-dichlorophenyl)-3-(1-methylpyrrol-2-yl)pyrazole-5-carboxamide is sourced from PubChem (CID 5041380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).