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

C12H19F2N3O2 — CID 166163807

IUPACtert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccn(C(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-11(2,3)19-10(18)15-12(4,5)8-6-7-17(16-8)9(13)14/h6-7,9H,1-5H3,(H,15,18)
InChIKeyQJHOQQZFVFNYNP-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.04
Rot. Bonds3

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

tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate (PubChem CID 166163807) has the molecular formula C12H19F2N3O2 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate
PubChem CID166163807
Molecular FormulaC12H19F2N3O2
Molecular Weight275.30 g/mol
Exact Mass275.14
IUPAC Nametert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(C)(C)c1ccn(C(F)F)n1
InChIInChI=1S/C12H19F2N3O2/c1-11(2,3)19-10(18)15-12(4,5)8-6-7-17(16-8)9(13)14/h6-7,9H,1-5H3,(H,15,18)
InChIKeyQJHOQQZFVFNYNP-UHFFFAOYSA-N
XLogP3.04
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl ((1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)methyl)carbamate
CID 75175985
rac-tert-butyl N-((3R,4S)-4-(1-methyl-1H-pyrazol-5-yl)pyrrolidin-3-yl)carbamate
CID 137964589
tert-Butyl (2-(1-methyl-1H-pyrazol-5-yl)ethyl)carbamate
CID 45097908
t-Butyl trans-2-(1-methyl-1h-pyrazol-5-yl)cyclopropylcarbamate
CID 129841762
tert-butyl {2-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]ethyl}carbamate
CID 86628156
tert-butyl N-[(4R,5R)-4-(4-amino-1-methylpyrazol-5-yl)-5-fluoroazepan-4-yl]carbamate
CID 89479403
3-(1,1-Difluoroethyl)-1-[(2-methylpropan-2-yl)oxymethyl]pyrazole
CID 118517382
tert-butyl N-[2-[3-(trifluoromethyl)pyrazol-1-yl]ethyl]carbamate
CID 129047148
tert-butyl 5-[(2S,4R)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135283938
Tert-butyl 5-[4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135283939
tert-butyl 5-[(2R,4S)-4-(trifluoromethyl)piperidin-2-yl]pyrazole-1-carboxylate
CID 135352264
tert-butyl N-[(3S,5R)-3-(4-amino-1-methylpyrazol-5-yl)-5-(trifluoromethyl)piperidin-3-yl]carbamate
CID 140667668

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate (CID 166163807) is tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate is CC(C)(C)OC(=O)NC(C)(C)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate?
The InChIKey is QJHOQQZFVFNYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3O2/c1-11(2,3)19-10(18)15-12(4,5)8-6-7-17(16-8)9(13)14/h6-7,9H,1-5H3,(H,15,18).
What are the key properties of tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate?
tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate has a molecular weight of 275.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(difluoromethyl)pyrazol-3-yl]propan-2-yl]carbamate is sourced from PubChem (CID 166163807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).