5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide

C20H18Cl2F2N4O — CID 55861905

About 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide

5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide (PubChem CID 55861905) has the molecular formula C20H18Cl2F2N4O and a molecular weight of 439.29 g/mol. Its IUPAC name is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide
• PubChem CID: 55861905
• Molecular Formula: C20H18Cl2F2N4O
• Molecular Weight: 439.29 g/mol
• Exact Mass: 438.08
• IUPAC Name: 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide
• SMILES: Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)Nc1cc(F)c(N(C)C)c(F)c1
• InChI: InChI=1S/C20H18Cl2F2N4O/c1-11-17(19(22)28(26-11)10-12-6-4-5-7-14(12)21)20(29)25-13-8-15(23)18(27(2)3)16(24)9-13/h4-9H,10H2,1-3H3,(H,25,29)
• InChIKey: OIHKWDNHLPQNEK-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.29
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide?

The IUPAC name of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide (CID 55861905) is 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide.

What is the SMILES notation for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide?

The canonical SMILES for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)Nc1cc(F)c(N(C)C)c(F)c1.

What is the InChIKey of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide?

The InChIKey is OIHKWDNHLPQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N4O/c1-11-17(19(22)28(26-11)10-12-6-4-5-7-14(12)21)20(29)25-13-8-15(23)18(27(2)3)16(24)9-13/h4-9H,10H2,1-3H3,(H,25,29).

What are the key properties of 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide?

5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide has a molecular weight of 439.29 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-1-[(2-chlorophenyl)methyl]-N-[4-(dimethylamino)-3,5-difluorophenyl]-3-methylpyrazole-4-carboxamide is sourced from PubChem (CID 55861905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).