1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

C21H16Cl2FN5O2 — CID 19268791

About 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (PubChem CID 19268791) has the molecular formula C21H16Cl2FN5O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• PubChem CID: 19268791
• Molecular Formula: C21H16Cl2FN5O2
• Molecular Weight: 460.30 g/mol
• Exact Mass: 459.07
• IUPAC Name: 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccn(COc2ccc(F)c(Cl)c2)n1
• InChI: InChI=1S/C21H16Cl2FN5O2/c22-15-3-1-2-14(10-15)12-28-9-7-20(27-28)25-21(30)19-6-8-29(26-19)13-31-16-4-5-18(24)17(23)11-16/h1-11H,12-13H2,(H,25,27,30)
• InChIKey: MMNCFSSDEOSYHV-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.30
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide (CID 19268791) is 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide.

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

The canonical SMILES for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is O=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccn(COc2ccc(F)c(Cl)c2)n1.

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

The InChIKey is MMNCFSSDEOSYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2FN5O2/c22-15-3-1-2-14(10-15)12-28-9-7-20(27-28)25-21(30)19-6-8-29(26-19)13-31-16-4-5-18(24)17(23)11-16/h1-11H,12-13H2,(H,25,27,30).

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

1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide has a molecular weight of 460.30 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 19268791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).