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

C20H16ClF4N3O — CID 155538947

IUPAC1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2F)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF4N3O/c1-11(15-4-3-5-17(18(15)22)20(23,24)25)27-19(29)16-10-26-28(12(16)2)14-8-6-13(21)7-9-14/h3-11H,1-2H3,(H,27,29)/t11-/m0/s1
InChIKeyWIOXCUDZMUVDLA-NSHDSACASA-N
MW425.81 g/mol
LogP5.48
Rot. Bonds4

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

1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide (PubChem CID 155538947) has the molecular formula C20H16ClF4N3O and a molecular weight of 425.81 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
PubChem CID155538947
Molecular FormulaC20H16ClF4N3O
Molecular Weight425.81 g/mol
Exact Mass425.09
IUPAC Name1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2F)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C20H16ClF4N3O/c1-11(15-4-3-5-17(18(15)22)20(23,24)25)27-19(29)16-10-26-28(12(16)2)14-8-6-13(21)7-9-14/h3-11H,1-2H3,(H,27,29)/t11-/m0/s1
InChIKeyWIOXCUDZMUVDLA-NSHDSACASA-N
XLogP5.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.81
LogP ≤ 55.48
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]ethyl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide (CID 155538947) is 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H](C)c2cccc(C(F)(F)F)c2F)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide?
The InChIKey is WIOXCUDZMUVDLA-NSHDSACASA-N. The full InChI is InChI=1S/C20H16ClF4N3O/c1-11(15-4-3-5-17(18(15)22)20(23,24)25)27-19(29)16-10-26-28(12(16)2)14-8-6-13(21)7-9-14/h3-11H,1-2H3,(H,27,29)/t11-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide?
1-(4-chlorophenyl)-N-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-5-methylpyrazole-4-carboxamide has a molecular weight of 425.81 g/mol, XLogP of 5.48, 4 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]ethyl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 155538947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).