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

C11H17F2N3O2 — CID 175530466

IUPACtert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C11H17F2N3O2/c1-7(14-10(17)18-11(2,3)4)8-5-6-16(15-8)9(12)13/h5-7,9H,1-4H3,(H,14,17)
InChIKeyFDAVDYIOMOPMIR-UHFFFAOYSA-N
MW261.27 g/mol
LogP2.86
Rot. Bonds3

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

tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (PubChem CID 175530466) has the molecular formula C11H17F2N3O2 and a molecular weight of 261.27 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
PubChem CID175530466
Molecular FormulaC11H17F2N3O2
Molecular Weight261.27 g/mol
Exact Mass261.13
IUPAC Nametert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1
InChIInChI=1S/C11H17F2N3O2/c1-7(14-10(17)18-11(2,3)4)8-5-6-16(15-8)9(12)13/h5-7,9H,1-4H3,(H,14,17)
InChIKeyFDAVDYIOMOPMIR-UHFFFAOYSA-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 ((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 N-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 86794469
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
tert-Butyl (1-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methylcarbamate
CID 69906290
tert-butyl {2-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]ethyl}carbamate
CID 86628156
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate (CID 175530466) is tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccn(C(F)F)n1.
What is the InChIKey of tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
The InChIKey is FDAVDYIOMOPMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2N3O2/c1-7(14-10(17)18-11(2,3)4)8-5-6-16(15-8)9(12)13/h5-7,9H,1-4H3,(H,14,17).
What are the key properties of tert-butyl N-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate?
tert-butyl N-[1-[1-(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-[1-[1-(difluoromethyl)pyrazol-3-yl]ethyl]carbamate is sourced from PubChem (CID 175530466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).