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

C13H21F2N3O2 — CID 166163936

IUPACtert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ccnn1C(F)F
InChIInChI=1S/C13H21F2N3O2/c1-8(2)10(17-12(19)20-13(3,4)5)9-6-7-16-18(9)11(14)15/h6-8,10-11H,1-5H3,(H,17,19)/t10-/m0/s1
InChIKeyISKKFCMAEMBENU-JTQLQIEISA-N
MW289.33 g/mol
LogP3.50
Rot. Bonds4

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

tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate (PubChem CID 166163936) has the molecular formula C13H21F2N3O2 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
PubChem CID166163936
Molecular FormulaC13H21F2N3O2
Molecular Weight289.33 g/mol
Exact Mass289.16
IUPAC Nametert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)c1ccnn1C(F)F
InChIInChI=1S/C13H21F2N3O2/c1-8(2)10(17-12(19)20-13(3,4)5)9-6-7-16-18(9)11(14)15/h6-8,10-11H,1-5H3,(H,17,19)/t10-/m0/s1
InChIKeyISKKFCMAEMBENU-JTQLQIEISA-N
XLogP3.50
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)carbamate
CID 71807721
tert-butyl ((1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-yl)methyl)carbamate
CID 75175985
Carbamic acid, N-(2-formyl-3-(1-methyl-1H-pyrazol-5-yl)propyl)-, 1,1-dimethylethyl ester
CID 86767724
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
tert-Butyl 4-(1-methyl-1H-pyrazol-5-yl)piperidine-1-carboxylate
CID 91604925
t-Butyl trans-2-(1-methyl-1h-pyrazol-5-yl)cyclopropylcarbamate
CID 129841762
2-fluoroethyl N-[(4-cyclobutyl-1-methylpyrazol-5-yl)methyl]carbamate
CID 132368765
tert-butyl N-[[5-tert-butyl-2-[(E)-2,2,2-trifluoroethylideneamino]pyrazol-3-yl]methyl]carbamate
CID 59637318
tert-Butyl (1-(cyclopropylmethyl)-3-(trifluoromethyl)-1H-pyrazol-5-yl)methylcarbamate
CID 69906290
tert-butyl N-[[3-tert-butyl-1-(2,2,2-trifluoroethylideneamino)pyrazol-5-yl]methyl]carbamate
CID 72344830
tert-butyl {2-[1-methyl-4-(trifluoromethyl)-1H-pyrazol-3-yl]ethyl}carbamate
CID 86628156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate (CID 166163936) is tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate is CC(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]-2-methylpropyl]carbamate?
The InChIKey is ISKKFCMAEMBENU-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F2N3O2/c1-8(2)10(17-12(19)20-13(3,4)5)9-6-7-16-18(9)11(14)15/h6-8,10-11H,1-5H3,(H,17,19)/t10-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate?
tert-butyl N-[(1S)-1-[2-(difluoromethyl)pyrazol-3-yl]-2-methylpropyl]carbamate has a molecular weight of 289.33 g/mol, XLogP of 3.50, 4 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]-2-methylpropyl]carbamate is sourced from PubChem (CID 166163936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).