1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide

C21H18ClF4N3O — CID 155564974

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H18ClF4N3O/c1-3-18(15-5-4-6-17(19(15)23)21(24,25)26)28-20(30)16-11-27-29(12(16)2)14-9-7-13(22)8-10-14/h4-11,18H,3H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyMINYDZUDXTVARP-SFHVURJKSA-N
MW439.84 g/mol
LogP5.87
Rot. Bonds5

About 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide

1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide (PubChem CID 155564974) has the molecular formula C21H18ClF4N3O and a molecular weight of 439.84 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide
PubChem CID155564974
Molecular FormulaC21H18ClF4N3O
Molecular Weight439.84 g/mol
Exact Mass439.11
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide
SMILESCC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F
InChIInChI=1S/C21H18ClF4N3O/c1-3-18(15-5-4-6-17(19(15)23)21(24,25)26)28-20(30)16-11-27-29(12(16)2)14-9-7-13(22)8-10-14/h4-11,18H,3H2,1-2H3,(H,28,30)/t18-/m0/s1
InChIKeyMINYDZUDXTVARP-SFHVURJKSA-N
XLogP5.87
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.84
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide (CID 155564974) is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide is CC[C@H](NC(=O)c1cnn(-c2ccc(Cl)cc2)c1C)c1cccc(C(F)(F)F)c1F.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is MINYDZUDXTVARP-SFHVURJKSA-N. The full InChI is InChI=1S/C21H18ClF4N3O/c1-3-18(15-5-4-6-17(19(15)23)21(24,25)26)28-20(30)16-11-27-29(12(16)2)14-9-7-13(22)8-10-14/h4-11,18H,3H2,1-2H3,(H,28,30)/t18-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 439.84 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155564974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).