N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

C29H29F3N4O3 — CID 156904396

About N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (PubChem CID 156904396) has the molecular formula C29H29F3N4O3 and a molecular weight of 538.57 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
• PubChem CID: 156904396
• Molecular Formula: C29H29F3N4O3
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.22
• IUPAC Name: N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
• SMILES: COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)c1
• InChI: InChI=1S/C29H29F3N4O3/c1-35(2)13-8-14-39-25-17-21(29(30,31)32)16-22(18-25)33-28(37)26-19-36(23-10-5-4-6-11-23)34-27(26)20-9-7-12-24(15-20)38-3/h4-7,9-12,15-19H,8,13-14H2,1-3H3,(H,33,37)
• InChIKey: NSXSEZLFXDLYLR-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 68.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?

The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide (CID 156904396) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?

The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)Nc2cc(OCCCN(C)C)cc(C(F)(F)F)c2)c1.

What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?

The InChIKey is NSXSEZLFXDLYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N4O3/c1-35(2)13-8-14-39-25-17-21(29(30,31)32)16-22(18-25)33-28(37)26-19-36(23-10-5-4-6-11-23)34-27(26)20-9-7-12-24(15-20)38-3/h4-7,9-12,15-19H,8,13-14H2,1-3H3,(H,33,37).

What are the key properties of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide?

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide has a molecular weight of 538.57 g/mol, XLogP of 6.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide is sourced from PubChem (CID 156904396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).