N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C21H25F4N3O2 — CID 58838571

IUPACN-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)N(C(=O)c1c(C(F)(F)F)nn(C)c1F)c1ccccc1C(C)CC(C)(C)C
InChIInChI=1S/C21H25F4N3O2/c1-12(11-20(3,4)5)14-9-7-8-10-15(14)28(13(2)29)19(30)16-17(21(23,24)25)26-27(6)18(16)22/h7-10,12H,11H2,1-6H3
InChIKeyNYVNKFJZOZFAQX-UHFFFAOYSA-N
MW427.44 g/mol
LogP5.31
Rot. Bonds4

About N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 58838571) has the molecular formula C21H25F4N3O2 and a molecular weight of 427.44 g/mol. Its IUPAC name is N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID58838571
Molecular FormulaC21H25F4N3O2
Molecular Weight427.44 g/mol
Exact Mass427.19
IUPAC NameN-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCC(=O)N(C(=O)c1c(C(F)(F)F)nn(C)c1F)c1ccccc1C(C)CC(C)(C)C
InChIInChI=1S/C21H25F4N3O2/c1-12(11-20(3,4)5)14-9-7-8-10-15(14)28(13(2)29)19(30)16-17(21(23,24)25)26-27(6)18(16)22/h7-10,12H,11H2,1-6H3
InChIKeyNYVNKFJZOZFAQX-UHFFFAOYSA-N
XLogP5.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.44
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 58838571) is N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CC(=O)N(C(=O)c1c(C(F)(F)F)nn(C)c1F)c1ccccc1C(C)CC(C)(C)C.
What is the InChIKey of N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is NYVNKFJZOZFAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N3O2/c1-12(11-20(3,4)5)14-9-7-8-10-15(14)28(13(2)29)19(30)16-17(21(23,24)25)26-27(6)18(16)22/h7-10,12H,11H2,1-6H3.
What are the key properties of N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 427.44 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetyl-N-[2-(4,4-dimethylpentan-2-yl)phenyl]-5-fluoro-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 58838571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).