2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide

C21H17Cl2N5O2 — CID 19507437

About 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide

2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide (PubChem CID 19507437) has the molecular formula C21H17Cl2N5O2 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
• PubChem CID: 19507437
• Molecular Formula: C21H17Cl2N5O2
• Molecular Weight: 442.31 g/mol
• Exact Mass: 441.08
• IUPAC Name: 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1ccnn1COc1ccc(Cl)cc1
• InChI: InChI=1S/C21H17Cl2N5O2/c22-16-4-6-19(7-5-16)30-14-28-20(8-9-24-28)21(29)26-18-3-1-2-15(10-18)12-27-13-17(23)11-25-27/h1-11,13H,12,14H2,(H,26,29)
• InChIKey: RCJAFDWETVLQRY-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.31
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide?

The IUPAC name of 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide (CID 19507437) is 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide.

What is the SMILES notation for 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide?

The canonical SMILES for 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide is O=C(Nc1cccc(Cn2cc(Cl)cn2)c1)c1ccnn1COc1ccc(Cl)cc1.

What is the InChIKey of 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide?

The InChIKey is RCJAFDWETVLQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N5O2/c22-16-4-6-19(7-5-16)30-14-28-20(8-9-24-28)21(29)26-18-3-1-2-15(10-18)12-27-13-17(23)11-25-27/h1-11,13H,12,14H2,(H,26,29).

What are the key properties of 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide?

2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide has a molecular weight of 442.31 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenoxy)methyl]-N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19507437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).