N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

C21H16Cl2FN5O2 — CID 19410555

About N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19410555) has the molecular formula C21H16Cl2FN5O2 and a molecular weight of 460.30 g/mol. Its IUPAC name is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19410555
• Molecular Formula: C21H16Cl2FN5O2
• Molecular Weight: 460.30 g/mol
• Exact Mass: 459.07
• IUPAC Name: N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1ccn(COc2cccc(Cl)c2)n1
• InChI: InChI=1S/C21H16Cl2FN5O2/c22-14-3-1-4-16(9-14)31-13-28-8-7-20(27-28)21(30)26-15-10-25-29(11-15)12-17-18(23)5-2-6-19(17)24/h1-11H,12-13H2,(H,26,30)
• InChIKey: IWNORMYXAGFOQI-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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The IUPAC name of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19410555) is N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide.

What is the SMILES notation for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?

The canonical SMILES for N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is O=C(Nc1cnn(Cc2c(F)cccc2Cl)c1)c1ccn(COc2cccc(Cl)c2)n1.

What is the InChIKey of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?

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

What are the key properties of N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide?

N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]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 N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]-1-[(3-chlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19410555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).