tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate

C11H17F2N3O2 — CID 166163893

IUPACtert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccnn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-7(15-10(17)18-11(2,3)4)8-5-6-14-16(8)9(12)13/h5-7,9H,1-4H3,(H,15,17)/t7-/m0/s1
InChIKeyPXUKMPFGZLSYOF-ZETCQYMHSA-N
MW261.27 g/mol
LogP2.86
Rot. Bonds3

About tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (PubChem CID 166163893) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
PubChem CID166163893
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)c1ccnn1C(F)F
InChIInChI=1S/C11H17F2N3O2/c1-7(15-10(17)18-11(2,3)4)8-5-6-14-16(8)9(12)13/h5-7,9H,1-4H3,(H,15,17)/t7-/m0/s1
InChIKeyPXUKMPFGZLSYOF-ZETCQYMHSA-N
XLogP2.86
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(1S)-1-(3-methylimidazol-4-yl)ethyl]carbamate
CID 114986188
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-methylpyrazol-3-yl)propanoic acid
CID 104939345
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
tert-butyl N-[2-amino-1-(2-methylpyrazol-3-yl)ethyl]carbamate
CID 114553832
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(1-methylpyrazol-3-yl)ethyl]carbamate
CID 130470626
5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]furan-2-carboxylic acid
CID 76785911
tert-butyl N-[2-amino-1-(2-ethylpyrazol-3-yl)ethyl]carbamate
CID 114556265
tert-butyl N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]carbamate
CID 103947091
tert-butyl N-[1-(3-hydroxy-2-pyridinyl)ethyl]carbamate
CID 140527519
tert-butyl N-[(1R)-1-(3-ethylimidazol-4-yl)ethyl]carbamate
CID 114986134
tert-butyl N-[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl]carbamate
CID 151316382

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (CID 166163893) is tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is C[C@H](NC(=O)OC(C)(C)C)c1ccnn1C(F)F.
What is the InChIKey of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The InChIKey is PXUKMPFGZLSYOF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-7(15-10(17)18-11(2,3)4)8-5-6-14-16(8)9(12)13/h5-7,9H,1-4H3,(H,15,17)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate has a molecular weight of 261.27 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 166163893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).