ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate

C13H19F2N3O4 — CID 135374428

IUPACethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
SMILESCCOC(=O)C(F)(F)n1cc(NC(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C13H19F2N3O4/c1-6-21-10(19)13(14,15)18-7-9(8(2)17-18)16-11(20)22-12(3,4)5/h7H,6H2,1-5H3,(H,16,20)
InChIKeyWAZPTMNWCAFCAO-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate

ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate (PubChem CID 135374428) has the molecular formula C13H19F2N3O4 and a molecular weight of 319.31 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
PubChem CID135374428
Molecular FormulaC13H19F2N3O4
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Nameethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate
SMILESCCOC(=O)C(F)(F)n1cc(NC(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C13H19F2N3O4/c1-6-21-10(19)13(14,15)18-7-9(8(2)17-18)16-11(20)22-12(3,4)5/h7H,6H2,1-5H3,(H,16,20)
InChIKeyWAZPTMNWCAFCAO-UHFFFAOYSA-N
XLogP2.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate 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

N-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[2-(trifluoromethyl)morpholin-4-yl]acetamide
CID 56873173
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
Ethyl 2-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylpyrazol-1-yl]-2,2-difluoroacetate
CID 135374326
Ethyl 2-(4-amino-3-methylpyrazol-1-yl)-2,2-difluoroacetate
CID 135374366
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501
3-(Difluoromethyl)-1-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethyl]pyrazol-4-amine
CID 155680637
tert-butyl N-[1-cyclohexyl-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 156823462
tert-butyl N-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213380
tert-butyl N-[1-cyclopropyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213405
tert-butyl N-[1-(2-hydroxy-2-methylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213476
tert-butyl N-[1-(2,2-dimethylpropyl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 169213502
tert-butyl N-[1-(1-methoxypropan-2-yl)-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 170169811

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate (CID 135374428) is ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate is CCOC(=O)C(F)(F)n1cc(NC(=O)OC(C)(C)C)c(C)n1.
What is the InChIKey of ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate?
The InChIKey is WAZPTMNWCAFCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O4/c1-6-21-10(19)13(14,15)18-7-9(8(2)17-18)16-11(20)22-12(3,4)5/h7H,6H2,1-5H3,(H,16,20).
What are the key properties of ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate?
ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate has a molecular weight of 319.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrazol-1-yl]acetate is sourced from PubChem (CID 135374428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).