1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C22H18Cl3N5O2 — CID 19396452

About 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19396452) has the molecular formula C22H18Cl3N5O2 and a molecular weight of 490.78 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19396452
• Molecular Formula: C22H18Cl3N5O2
• Molecular Weight: 490.78 g/mol
• Exact Mass: 489.05
• IUPAC Name: 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: Cc1cc(OCn2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)n2)ccc1Cl
• InChI: InChI=1S/C22H18Cl3N5O2/c1-14-10-16(3-5-17(14)23)32-13-30-8-6-20(27-30)22(31)26-21-7-9-29(28-21)12-15-2-4-18(24)19(25)11-15/h2-11H,12-13H2,1H3,(H,26,28,31)
• InChIKey: SHULZRKZPAQJGI-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.78
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19396452) is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is Cc1cc(OCn2ccc(C(=O)Nc3ccn(Cc4ccc(Cl)c(Cl)c4)n3)n2)ccc1Cl.

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

The InChIKey is SHULZRKZPAQJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3N5O2/c1-14-10-16(3-5-17(14)23)32-13-30-8-6-20(27-30)22(31)26-21-7-9-29(28-21)12-15-2-4-18(24)19(25)11-15/h2-11H,12-13H2,1H3,(H,26,28,31).

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

1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 490.78 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19396452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).