tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate

C14H24F2N4O2 — CID 104955576

IUPACtert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C14H24F2N4O2/c1-10(11-6-19-20(5)7-11)17-8-14(15,16)9-18-12(21)22-13(2,3)4/h6-7,10,17H,8-9H2,1-5H3,(H,18,21)
InChIKeyUWDRERKPUPIXJQ-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.23
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate (PubChem CID 104955576) has the molecular formula C14H24F2N4O2 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate
PubChem CID104955576
Molecular FormulaC14H24F2N4O2
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate
SMILESCC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cnn(C)c1
InChIInChI=1S/C14H24F2N4O2/c1-10(11-6-19-20(5)7-11)17-8-14(15,16)9-18-12(21)22-13(2,3)4/h6-7,10,17H,8-9H2,1-5H3,(H,18,21)
InChIKeyUWDRERKPUPIXJQ-UHFFFAOYSA-N
XLogP2.23
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl 3-(1-methyl-1H-pyrazol-4-yl)piperazine-1-carboxylate
CID 75422429
tert-butyl N-[(1-cyclopentylpyrazol-4-yl)methyl]carbamate
CID 75505809
tert-butyl N-[(1-but-2-ynylpyrazol-4-yl)methyl]carbamate
CID 75508475
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
Tert-butyl 3-[1-[1-(1-methylpyrazol-4-yl)ethylamino]ethyl]azetidine-1-carboxylate
CID 119040734
Tert-butyl 4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402214
tert-butyl (3R,4R)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146402216
tert-butyl (3S,4S)-4-amino-3-[1-(difluoromethyl)pyrazol-4-yl]piperidine-1-carboxylate
CID 146423576
tert-butyl N-[(2S)-1-(4-fluoropyrazol-1-yl)propan-2-yl]carbamate
CID 151156006
tert-butyl N-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexyl]carbamate
CID 152534661
tert-butyl N-[3-[[2,2-difluoro-2-(1-methylpyrazol-4-yl)acetyl]-fluoroamino]cyclobutyl]carbamate
CID 164522773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate (CID 104955576) is tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate is CC(NCC(F)(F)CNC(=O)OC(C)(C)C)c1cnn(C)c1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate?
The InChIKey is UWDRERKPUPIXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4O2/c1-10(11-6-19-20(5)7-11)17-8-14(15,16)9-18-12(21)22-13(2,3)4/h6-7,10,17H,8-9H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[1-(1-methylpyrazol-4-yl)ethylamino]propyl]carbamate is sourced from PubChem (CID 104955576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).