tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane

C18H24F3N3O3 — CID 142322185

IUPACtert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane
SMILESCC.Cn1nc(NC(=O)OC(C)(C)C)c(OC(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H18F3N3O3.C2H6/c1-16(2,3)25-15(23)20-13-12(24-14(18)19)11(22(4)21-13)9-5-7-10(17)8-6-9;1-2/h5-8,14H,1-4H3,(H,20,21,23);1-2H3
InChIKeySDNJTRCZNCMIJM-UHFFFAOYSA-N
MW387.40 g/mol
LogP5.20
Rot. Bonds4

About tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane

tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane (PubChem CID 142322185) has the molecular formula C18H24F3N3O3 and a molecular weight of 387.40 g/mol. Its IUPAC name is tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane
PubChem CID142322185
Molecular FormulaC18H24F3N3O3
Molecular Weight387.40 g/mol
Exact Mass387.18
IUPAC Nametert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane
SMILESCC.Cn1nc(NC(=O)OC(C)(C)C)c(OC(F)F)c1-c1ccc(F)cc1
InChIInChI=1S/C16H18F3N3O3.C2H6/c1-16(2,3)25-15(23)20-13-12(24-14(18)19)11(22(4)21-13)9-5-7-10(17)8-6-9;1-2/h5-8,14H,1-4H3,(H,20,21,23);1-2H3
InChIKeySDNJTRCZNCMIJM-UHFFFAOYSA-N
XLogP5.20
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.40
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane (CID 142322185) is tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane is CC.Cn1nc(NC(=O)OC(C)(C)C)c(OC(F)F)c1-c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane?
The InChIKey is SDNJTRCZNCMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3.C2H6/c1-16(2,3)25-15(23)20-13-12(24-14(18)19)11(22(4)21-13)9-5-7-10(17)8-6-9;1-2/h5-8,14H,1-4H3,(H,20,21,23);1-2H3.
What are the key properties of tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane?
tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane has a molecular weight of 387.40 g/mol, XLogP of 5.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(difluoromethoxy)-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate;ethane is sourced from PubChem (CID 142322185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).