N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

C21H16F4N4O2 — CID 55961636

IUPACN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H16F4N4O2/c1-12-19(13(2)29(28-12)17-6-3-15(22)4-7-17)20(30)27-16-5-8-18(14(9-16)10-26)31-11-21(23,24)25/h3-9H,11H2,1-2H3,(H,27,30)
InChIKeyUFNPKPLGIQMVOF-UHFFFAOYSA-N
MW432.38 g/mol
LogP4.69
Rot. Bonds5

About N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide

N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (PubChem CID 55961636) has the molecular formula C21H16F4N4O2 and a molecular weight of 432.38 g/mol. Its IUPAC name is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
PubChem CID55961636
Molecular FormulaC21H16F4N4O2
Molecular Weight432.38 g/mol
Exact Mass432.12
IUPAC NameN-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1
InChIInChI=1S/C21H16F4N4O2/c1-12-19(13(2)29(28-12)17-6-3-15(22)4-7-17)20(30)27-16-5-8-18(14(9-16)10-26)31-11-21(23,24)25/h3-9H,11H2,1-2H3,(H,27,30)
InChIKeyUFNPKPLGIQMVOF-UHFFFAOYSA-N
XLogP4.69
TPSA79.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.38
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-2,5-dimethoxybenzamide
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N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The IUPAC name of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide (CID 55961636) is N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The canonical SMILES for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is Cc1nn(-c2ccc(F)cc2)c(C)c1C(=O)Nc1ccc(OCC(F)(F)F)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
The InChIKey is UFNPKPLGIQMVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N4O2/c1-12-19(13(2)29(28-12)17-6-3-15(22)4-7-17)20(30)27-16-5-8-18(14(9-16)10-26)31-11-21(23,24)25/h3-9H,11H2,1-2H3,(H,27,30).
What are the key properties of N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide?
N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide has a molecular weight of 432.38 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(2,2,2-trifluoroethoxy)phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide is sourced from PubChem (CID 55961636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).