1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide

C25H25Cl2N5O4 — CID 19341325

About 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide

1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide (PubChem CID 19341325) has the molecular formula C25H25Cl2N5O4 and a molecular weight of 530.41 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
• PubChem CID: 19341325
• Molecular Formula: C25H25Cl2N5O4
• Molecular Weight: 530.41 g/mol
• Exact Mass: 529.13
• IUPAC Name: 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide
• SMILES: COc1ccc(Cn2nc(C)c(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)c2C)cc1OC
• InChI: InChI=1S/C25H25Cl2N5O4/c1-15-23(16(2)32(29-15)13-17-8-9-21(34-3)22(12-17)35-4)28-25(33)20-10-11-31(30-20)14-36-24-18(26)6-5-7-19(24)27/h5-12H,13-14H2,1-4H3,(H,28,33)
• InChIKey: XUISBFBHRAHRMU-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 92.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.41
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide (CID 19341325) is 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide is COc1ccc(Cn2nc(C)c(NC(=O)c3ccn(COc4c(Cl)cccc4Cl)n3)c2C)cc1OC.

What is the InChIKey of 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

The InChIKey is XUISBFBHRAHRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O4/c1-15-23(16(2)32(29-15)13-17-8-9-21(34-3)22(12-17)35-4)28-25(33)20-10-11-31(30-20)14-36-24-18(26)6-5-7-19(24)27/h5-12H,13-14H2,1-4H3,(H,28,33).

What are the key properties of 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide?

1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide has a molecular weight of 530.41 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-dichlorophenoxy)methyl]-N-[1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19341325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).