tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate

C15H26F2N4O2 — CID 86796783

IUPACtert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cc1cn(C)nc1C(F)F
InChIInChI=1S/C15H26F2N4O2/c1-15(2,3)23-14(22)18-7-6-8-20(4)9-11-10-21(5)19-12(11)13(16)17/h10,13H,6-9H2,1-5H3,(H,18,22)
InChIKeyJZOZAINUFZZJNI-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate

tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate (PubChem CID 86796783) has the molecular formula C15H26F2N4O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate
PubChem CID86796783
Molecular FormulaC15H26F2N4O2
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate
SMILESCN(CCCNC(=O)OC(C)(C)C)Cc1cn(C)nc1C(F)F
InChIInChI=1S/C15H26F2N4O2/c1-15(2,3)23-14(22)18-7-6-8-20(4)9-11-10-21(5)19-12(11)13(16)17/h10,13H,6-9H2,1-5H3,(H,18,22)
InChIKeyJZOZAINUFZZJNI-UHFFFAOYSA-N
XLogP2.70
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate (CID 86796783) is tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate is CN(CCCNC(=O)OC(C)(C)C)Cc1cn(C)nc1C(F)F.
What is the InChIKey of tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate?
The InChIKey is JZOZAINUFZZJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O2/c1-15(2,3)23-14(22)18-7-6-8-20(4)9-11-10-21(5)19-12(11)13(16)17/h10,13H,6-9H2,1-5H3,(H,18,22).
What are the key properties of tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate?
tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[3-(difluoromethyl)-1-methylpyrazol-4-yl]methyl-methylamino]propyl]carbamate is sourced from PubChem (CID 86796783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).