tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate

C11H14F5N3O2 — CID 140844573

IUPACtert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H14F5N3O2/c1-9(2,3)21-8(20)17-6-5-19(4)18-7(6)10(12,13)11(14,15)16/h5H,1-4H3,(H,17,20)
InChIKeyDCMJFBIEEMDGLW-UHFFFAOYSA-N
MW315.24 g/mol
LogP3.42
Rot. Bonds2

About tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate

tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate (PubChem CID 140844573) has the molecular formula C11H14F5N3O2 and a molecular weight of 315.24 g/mol. Its IUPAC name is tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate
PubChem CID140844573
Molecular FormulaC11H14F5N3O2
Molecular Weight315.24 g/mol
Exact Mass315.10
IUPAC Nametert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate
SMILESCn1cc(NC(=O)OC(C)(C)C)c(C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C11H14F5N3O2/c1-9(2,3)21-8(20)17-6-5-19(4)18-7(6)10(12,13)11(14,15)16/h5H,1-4H3,(H,17,20)
InChIKeyDCMJFBIEEMDGLW-UHFFFAOYSA-N
XLogP3.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.24
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(5-(difluoromethyl)-1-(piperidin-4-yl)-1H-pyrazol-4-yl)carbamate
CID 138005997
tert-butyl N-(1-(piperidin-4-yl)-5-(trifluoromethyl)-1H-pyrazol-4-yl)carbamate
CID 138047230
tert-butyl N-[2-[(3-ethyl-1-methylpyrazol-4-yl)amino]cyclopentyl]carbamate
CID 86794469
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
[1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamic acid
CID 122516559
1-Methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-amine
CID 122516589
tert-butyl N-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 130730956
Tert-butyl 6-[4-amino-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-1-yl]-2-azaspiro[3.3]heptane-2-carboxylate
CID 135342036
Tert-butyl 4-[4-amino-3-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 135342070
tert-butyl N-[1-(2-amino-1,1-difluoro-2-oxoethyl)-3-methylpyrazol-4-yl]carbamate
CID 135374501
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-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate (CID 140844573) is tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate is Cn1cc(NC(=O)OC(C)(C)C)c(C(F)(F)C(F)(F)F)n1.
What is the InChIKey of tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate?
The InChIKey is DCMJFBIEEMDGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F5N3O2/c1-9(2,3)21-8(20)17-6-5-19(4)18-7(6)10(12,13)11(14,15)16/h5H,1-4H3,(H,17,20).
What are the key properties of tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate?
tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate has a molecular weight of 315.24 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 140844573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).