N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide

C28H27F3N4O2 — CID 156904377

IUPACN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O2/c1-34(2)14-9-15-37-24-17-21(28(29,30)31)16-22(18-24)32-27(36)25-19-35(23-12-7-4-8-13-23)33-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15H2,1-2H3,(H,32,36)
InChIKeyCORRQBJMNPRKFB-UHFFFAOYSA-N
MW508.54 g/mol
LogP6.14
Rot. Bonds9

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

N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 156904377) has the molecular formula C28H27F3N4O2 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID156904377
Molecular FormulaC28H27F3N4O2
Molecular Weight508.54 g/mol
Exact Mass508.21
IUPAC NameN-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N4O2/c1-34(2)14-9-15-37-24-17-21(28(29,30)31)16-22(18-24)32-27(36)25-19-35(23-12-7-4-8-13-23)33-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15H2,1-2H3,(H,32,36)
InChIKeyCORRQBJMNPRKFB-UHFFFAOYSA-N
XLogP6.14
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.54
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 156904377) is N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is CN(C)CCCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is CORRQBJMNPRKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O2/c1-34(2)14-9-15-37-24-17-21(28(29,30)31)16-22(18-24)32-27(36)25-19-35(23-12-7-4-8-13-23)33-26(25)20-10-5-3-6-11-20/h3-8,10-13,16-19H,9,14-15H2,1-2H3,(H,32,36).
What are the key properties of N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(dimethylamino)propoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 156904377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).