N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

C28H23Cl2N5O2 — CID 19337365

About N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19337365) has the molecular formula C28H23Cl2N5O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19337365
• Molecular Formula: C28H23Cl2N5O2
• Molecular Weight: 532.43 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)nn1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H23Cl2N5O2/c1-19-15-27(33-35(19)17-22-7-10-23(29)16-25(22)30)31-28(36)26-13-14-34(32-26)18-37-24-11-8-21(9-12-24)20-5-3-2-4-6-20/h2-16H,17-18H2,1H3,(H,31,33,36)
• InChIKey: AZULSTDPSGARNJ-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide (CID 19337365) is N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccn(COc3ccc(-c4ccccc4)cc3)n2)nn1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide?

The InChIKey is AZULSTDPSGARNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23Cl2N5O2/c1-19-15-27(33-35(19)17-22-7-10-23(29)16-25(22)30)31-28(36)26-13-14-34(32-26)18-37-24-11-8-21(9-12-24)20-5-3-2-4-6-20/h2-16H,17-18H2,1H3,(H,31,33,36).

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

N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 532.43 g/mol, XLogP of 6.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19337365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).