N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

C21H19F4N3O2 — CID 24720494

IUPACN-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C21H19F4N3O2/c1-20(2,3)17-12-18(28(27-17)15-6-4-5-14(22)11-15)26-19(29)13-7-9-16(10-8-13)30-21(23,24)25/h4-12H,1-3H3,(H,26,29)
InChIKeyFKIJTYNGZRYSIH-UHFFFAOYSA-N
MW421.39 g/mol
LogP5.46
Rot. Bonds4

About N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide

N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 24720494) has the molecular formula C21H19F4N3O2 and a molecular weight of 421.39 g/mol. Its IUPAC name is N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
PubChem CID24720494
Molecular FormulaC21H19F4N3O2
Molecular Weight421.39 g/mol
Exact Mass421.14
IUPAC NameN-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide
SMILESCC(C)(C)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc(F)c2)n1
InChIInChI=1S/C21H19F4N3O2/c1-20(2,3)17-12-18(28(27-17)15-6-4-5-14(22)11-15)26-19(29)13-7-9-16(10-8-13)30-21(23,24)25/h4-12H,1-3H3,(H,26,29)
InChIKeyFKIJTYNGZRYSIH-UHFFFAOYSA-N
XLogP5.46
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.39
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide (CID 24720494) is N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is CC(C)(C)c1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)n(-c2cccc(F)c2)n1.
What is the InChIKey of N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FKIJTYNGZRYSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F4N3O2/c1-20(2,3)17-12-18(28(27-17)15-6-4-5-14(22)11-15)26-19(29)13-7-9-16(10-8-13)30-21(23,24)25/h4-12H,1-3H3,(H,26,29).
What are the key properties of N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide?
N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 421.39 g/mol, XLogP of 5.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-1-(3-fluorophenyl)pyrazol-5-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 24720494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).