N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide

C27H25F3N4O2 — CID 156904385

IUPACN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O2/c1-33(2)13-14-36-23-16-20(27(28,29)30)15-21(17-23)31-26(35)24-18-34(22-11-7-4-8-12-22)32-25(24)19-9-5-3-6-10-19/h3-12,15-18H,13-14H2,1-2H3,(H,31,35)
InChIKeyBVKVNBNXDLYHKK-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.75
Rot. Bonds8

About N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide

N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 156904385) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
PubChem CID156904385
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide
SMILESCN(C)CCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1
InChIInChI=1S/C27H25F3N4O2/c1-33(2)13-14-36-23-16-20(27(28,29)30)15-21(17-23)31-26(35)24-18-34(22-11-7-4-8-12-22)32-25(24)19-9-5-3-6-10-19/h3-12,15-18H,13-14H2,1-2H3,(H,31,35)
InChIKeyBVKVNBNXDLYHKK-UHFFFAOYSA-N
XLogP5.75
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide (CID 156904385) is N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is CN(C)CCOc1cc(NC(=O)c2cn(-c3ccccc3)nc2-c2ccccc2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is BVKVNBNXDLYHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-33(2)13-14-36-23-16-20(27(28,29)30)15-21(17-23)31-26(35)24-18-34(22-11-7-4-8-12-22)32-25(24)19-9-5-3-6-10-19/h3-12,15-18H,13-14H2,1-2H3,(H,31,35).
What are the key properties of N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide?
N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 494.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 156904385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).