tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate

C14H24F2N4O2 — CID 104954067

IUPACtert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCc1nn(C)cc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F2N4O2/c1-10-11(7-20(5)19-10)6-17-8-14(15,16)9-18-12(21)22-13(2,3)4/h7,17H,6,8-9H2,1-5H3,(H,18,21)
InChIKeyJNWLMZCUMSMLBB-UHFFFAOYSA-N
MW318.37 g/mol
LogP1.98
Rot. Bonds6

About tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate

tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (PubChem CID 104954067) has the molecular formula C14H24F2N4O2 and a molecular weight of 318.37 g/mol. Its IUPAC name is tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
PubChem CID104954067
Molecular FormulaC14H24F2N4O2
Molecular Weight318.37 g/mol
Exact Mass318.19
IUPAC Nametert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate
SMILESCc1nn(C)cc1CNCC(F)(F)CNC(=O)OC(C)(C)C
InChIInChI=1S/C14H24F2N4O2/c1-10-11(7-20(5)19-10)6-17-8-14(15,16)9-18-12(21)22-13(2,3)4/h7,17H,6,8-9H2,1-5H3,(H,18,21)
InChIKeyJNWLMZCUMSMLBB-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-(aminomethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 71305923
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-3-yl)methyl]carbamate
CID 121207408
tert-butyl 3-((methylamino)methyl)-4H,5H,6H,7H-pyrazolo(1,5-a)pyrazine-5-carboxylate
CID 132398472
tert-butyl N-[(4-ethynyl-1-methyl-1H-pyrazol-5-yl)methyl]carbamate
CID 146082048
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl (2R)-4-[(1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 99606833
tert-butyl (3R)-3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-3-methylpyrrolidine-1-carboxylate
CID 99792041
tert-butyl (4R)-4-[(1,5-dimethylpyrazol-4-yl)methylamino]-3,3-dimethylpyrrolidine-1-carboxylate
CID 164630510
tert-butyl N-[[5-[[[(2S)-2-cyanopropyl]amino]methyl]-1-methylpyrazol-4-yl]methyl]carbamate
CID 164636991
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2,2,2-trifluoroacetamide
CID 4437626
tert-Butyl (3S)-3-{[3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}piperazine-1-carboxylate
CID 57744184
tert-Butyl 2-(2-fluoro-2-methylpropyl)-4,6-dihydropyrrolo[3,4-c]pyrazole-5(2H)-carboxylate
CID 68268584

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate (CID 104954067) is tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is Cc1nn(C)cc1CNCC(F)(F)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
The InChIKey is JNWLMZCUMSMLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F2N4O2/c1-10-11(7-20(5)19-10)6-17-8-14(15,16)9-18-12(21)22-13(2,3)4/h7,17H,6,8-9H2,1-5H3,(H,18,21).
What are the key properties of tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate?
tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate has a molecular weight of 318.37 g/mol, XLogP of 1.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1,3-dimethylpyrazol-4-yl)methylamino]-2,2-difluoropropyl]carbamate is sourced from PubChem (CID 104954067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).