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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-(difluoromethoxy)-1-methylpyrazol-5-yl]carbamate
CID 156696295
tert-butyl N-[4-[[4-(4-fluorophenyl)phenyl]-hydroxymethyl]phenyl]carbamate
CID 155206873
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
(2R)-N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]-2,3,3-trimethylbutanamide
CID 172633541
tert-butyl N-[3-(difluoromethyl)-1-methylindazol-5-yl]carbamate
CID 171512305
tert-butyl N-[4-(4-fluorophenyl)-2-(methylamino)phenyl]carbamate
CID 147462087
tert-butyl N-[2-(difluoromethoxy)-4-pyridinyl]carbamate
CID 175169131
3-[5-(4-fluorophenyl)-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-2-propan-2-ylimidazol-1-yl]prop-2-enoic acid
CID 54231291
3-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-4-carboxylic acid
CID 90184553
tert-butyl N-[4-(difluoromethoxy)-2,5-difluorophenyl]carbamate
CID 177334338
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-(2,5-difluorophenyl)carbamate
CID 14690685

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).