3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide

C21H14Cl3N5O3 — CID 19513354

About 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide

3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide (PubChem CID 19513354) has the molecular formula C21H14Cl3N5O3 and a molecular weight of 490.73 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
• PubChem CID: 19513354
• Molecular Formula: C21H14Cl3N5O3
• Molecular Weight: 490.73 g/mol
• Exact Mass: 489.02
• IUPAC Name: 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide
• SMILES: O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl)c1cc(-c2ccc3c(c2)OCO3)n[nH]1
• InChI: InChI=1S/C21H14Cl3N5O3/c22-13-3-1-12(14(23)6-13)8-29-9-15(24)20(28-29)25-21(30)17-7-16(26-27-17)11-2-4-18-19(5-11)32-10-31-18/h1-7,9H,8,10H2,(H,26,27)(H,25,28,30)
• InChIKey: RZLLVPOBDXFVAX-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.73
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide (CID 19513354) is 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide.

What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide is O=C(Nc1nn(Cc2ccc(Cl)cc2Cl)cc1Cl)c1cc(-c2ccc3c(c2)OCO3)n[nH]1.

What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

The InChIKey is RZLLVPOBDXFVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N5O3/c22-13-3-1-12(14(23)6-13)8-29-9-15(24)20(28-29)25-21(30)17-7-16(26-27-17)11-2-4-18-19(5-11)32-10-31-18/h1-7,9H,8,10H2,(H,26,27)(H,25,28,30).

What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide?

3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 490.73 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1,3-benzodioxol-5-yl)-N-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19513354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).