tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate

C21H20F3N3O2 — CID 175580994

IUPACtert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-21(2,3)29-20(28)25-14-9-11-15(12-10-14)27-19(24)16(17(26-27)18(22)23)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,25,28)
InChIKeyHUZPLQLYMUOTKL-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.96
Rot. Bonds4

About tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate

tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate (PubChem CID 175580994) has the molecular formula C21H20F3N3O2 and a molecular weight of 403.40 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate
PubChem CID175580994
Molecular FormulaC21H20F3N3O2
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Nametert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2F)cc1
InChIInChI=1S/C21H20F3N3O2/c1-21(2,3)29-20(28)25-14-9-11-15(12-10-14)27-19(24)16(17(26-27)18(22)23)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,25,28)
InChIKeyHUZPLQLYMUOTKL-UHFFFAOYSA-N
XLogP5.96
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.40
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate (CID 175580994) is tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-n2nc(C(F)F)c(-c3ccccc3)c2F)cc1.
What is the InChIKey of tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate?
The InChIKey is HUZPLQLYMUOTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2/c1-21(2,3)29-20(28)25-14-9-11-15(12-10-14)27-19(24)16(17(26-27)18(22)23)13-7-5-4-6-8-13/h4-12,18H,1-3H3,(H,25,28).
What are the key properties of tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate?
tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate has a molecular weight of 403.40 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(difluoromethyl)-5-fluoro-4-phenylpyrazol-1-yl]phenyl]carbamate is sourced from PubChem (CID 175580994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).