N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

C22H17Cl3FN5O2 — CID 19345634

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19345634) has the molecular formula C22H17Cl3FN5O2 and a molecular weight of 508.77 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• PubChem CID: 19345634
• Molecular Formula: C22H17Cl3FN5O2
• Molecular Weight: 508.77 g/mol
• Exact Mass: 507.04
• IUPAC Name: N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
• SMILES: Cc1cc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)nn1Cc1ccc(F)cc1Cl
• InChI: InChI=1S/C22H17Cl3FN5O2/c1-13-9-20(29-31(13)11-14-5-6-15(26)10-17(14)24)27-22(32)18-7-8-30(28-18)12-33-19-4-2-3-16(23)21(19)25/h2-10H,11-12H2,1H3,(H,27,29,32)
• InChIKey: GGOMPZORHYWGNP-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 73.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.77
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide (CID 19345634) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide.

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

The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(NC(=O)c2ccn(COc3cccc(Cl)c3Cl)n2)nn1Cc1ccc(F)cc1Cl.

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

The InChIKey is GGOMPZORHYWGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl3FN5O2/c1-13-9-20(29-31(13)11-14-5-6-15(26)10-17(14)24)27-22(32)18-7-8-30(28-18)12-33-19-4-2-3-16(23)21(19)25/h2-10H,11-12H2,1H3,(H,27,29,32).

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

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 508.77 g/mol, XLogP of 5.82, 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-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19345634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).