tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate

C13H22F2N4O2 — CID 104954005

IUPACtert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate
SMILESCc1[nH]ncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N4O2/c1-9-10(6-18-19-9)5-16-7-13(14,15)8-17-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKPZVPFHUZOISPZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.97
Rot. Bonds6

About tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate (PubChem CID 104954005) has the molecular formula C13H22F2N4O2 and a molecular weight of 304.34 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate
PubChem CID104954005
Molecular FormulaC13H22F2N4O2
Molecular Weight304.34 g/mol
Exact Mass304.17
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate
SMILESCc1[nH]ncc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C13H22F2N4O2/c1-9-10(6-18-19-9)5-16-7-13(14,15)8-17-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,20)(H,18,19)
InChIKeyKPZVPFHUZOISPZ-UHFFFAOYSA-N
XLogP1.97
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate (CID 104954005) is tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate is Cc1[nH]ncc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is KPZVPFHUZOISPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N4O2/c1-9-10(6-18-19-9)5-16-7-13(14,15)8-17-11(20)21-12(2,3)4/h6,16H,5,7-8H2,1-4H3,(H,17,20)(H,18,19).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 304.34 g/mol, XLogP of 1.97, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,2-difluoro-3-[(5-methyl-1H-pyrazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).