methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C13H19F2N3O4 — CID 162758216

IUPACmethyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccn(C(F)F)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2N3O4/c1-13(2,3)22-12(20)16-9(10(19)21-4)7-8-5-6-18(17-8)11(14)15/h5-6,9,11H,7H2,1-4H3,(H,16,20)
InChIKeyCGYDBEYEJGTDCN-UHFFFAOYSA-N
MW319.31 g/mol
LogP1.89
Rot. Bonds5

About methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 162758216) has the molecular formula C13H19F2N3O4 and a molecular weight of 319.31 g/mol. Its IUPAC name is methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID162758216
Molecular FormulaC13H19F2N3O4
Molecular Weight319.31 g/mol
Exact Mass319.13
IUPAC Namemethyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCOC(=O)C(Cc1ccn(C(F)F)n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H19F2N3O4/c1-13(2,3)22-12(20)16-9(10(19)21-4)7-8-5-6-18(17-8)11(14)15/h5-6,9,11H,7H2,1-4H3,(H,16,20)
InChIKeyCGYDBEYEJGTDCN-UHFFFAOYSA-N
XLogP1.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(((tert-butoxy)carbonyl)amino)-3-(1H-pyrazol-3-yl)propanoic acid
CID 15018196
Methyl 2-amino-3-[1-(difluoromethyl)pyrazol-3-yl]propanoate
CID 162758075
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163805
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
CID 166163819
tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 166163875
tert-butyl N-[(1R)-1-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
CID 166164075
tert-butyl N-[(1S)-1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
CID 166164147
tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
CID 175530466
tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]propyl]carbamate
CID 175530475
tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxy]ethyl]carbamate
CID 175530513
2-Amino-3,3,3-trifluoro-2-[(1-pentan-3-ylpyrazol-3-yl)methyl]propanoic acid
CID 64776980
2-Amino-2-[(1-butan-2-ylpyrazol-3-yl)methyl]-3,3,3-trifluoropropanoic acid
CID 64777170

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 162758216) is methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)C(Cc1ccn(C(F)F)n1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is CGYDBEYEJGTDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O4/c1-13(2,3)22-12(20)16-9(10(19)21-4)7-8-5-6-18(17-8)11(14)15/h5-6,9,11H,7H2,1-4H3,(H,16,20).
What are the key properties of methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 319.31 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(difluoromethyl)pyrazol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 162758216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).