N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C22H19Cl2N5O2 — CID 19334987

About N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19334987) has the molecular formula C22H19Cl2N5O2 and a molecular weight of 456.33 g/mol. Its IUPAC name is N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19334987
• Molecular Formula: C22H19Cl2N5O2
• Molecular Weight: 456.33 g/mol
• Exact Mass: 455.09
• IUPAC Name: N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)nn1Cc1ccccc1
• InChI: InChI=1S/C22H19Cl2N5O2/c1-15-12-20(27-29(15)13-16-6-3-2-4-7-16)25-22(30)18-10-11-28(26-18)14-31-19-9-5-8-17(23)21(19)24/h2-12H,13-14H2,1H3,(H,25,27,30)
• InChIKey: LSRGLRMMZBPLJG-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.33
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19334987) is N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)nn1Cc1ccccc1.

What is the InChIKey of N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is LSRGLRMMZBPLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N5O2/c1-15-12-20(27-29(15)13-16-6-3-2-4-7-16)25-22(30)18-10-11-28(26-18)14-31-19-9-5-8-17(23)21(19)24/h2-12H,13-14H2,1H3,(H,25,27,30).

What are the key properties of N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide?

N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 456.33 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzyl-5-methylpyrazol-3-yl)-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19334987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).