tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate

C15H26F2N4O2 — CID 104954057

IUPACtert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)n1cc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H26F2N4O2/c1-11(2)21-8-12(7-20-21)6-18-9-15(16,17)10-19-13(22)23-14(3,4)5/h7-8,11,18H,6,9-10H2,1-5H3,(H,19,22)
InChIKeyQKGAPVNFNOQOHL-UHFFFAOYSA-N
MW332.40 g/mol
LogP2.71
Rot. Bonds7

About tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate

tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate (PubChem CID 104954057) has the molecular formula C15H26F2N4O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate
PubChem CID104954057
Molecular FormulaC15H26F2N4O2
Molecular Weight332.40 g/mol
Exact Mass332.20
IUPAC Nametert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate
SMILESCC(C)n1cc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C15H26F2N4O2/c1-11(2)21-8-12(7-20-21)6-18-9-15(16,17)10-19-13(22)23-14(3,4)5/h7-8,11,18H,6,9-10H2,1-5H3,(H,19,22)
InChIKeyQKGAPVNFNOQOHL-UHFFFAOYSA-N
XLogP2.71
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2-(4-amino-1H-pyrazol-1-yl)ethyl)carbamate
CID 70984316
tert-butyl (3-(4-amino-1H-pyrazol-1-yl)propyl)carbamate
CID 84728083
tert-butyl N-((5-bromo-1-methyl-1H-pyrazol-4-yl)methyl)carbamate
CID 155820910
tert-butyl N-[2-amino-2-(1-methyl-1H-pyrazol-4-yl)ethyl]carbamate
CID 165832915
tert-butyl [3-(1H-pyrazol-1-yl)propyl]carbamate
CID 69176267
ethyl N-[3-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-3-oxopropyl]carbamate
CID 38482795
tert-butyl N-[(1-cyclopentylpyrazol-4-yl)methyl]carbamate
CID 75505809
tert-butyl N-[(1-but-2-ynylpyrazol-4-yl)methyl]carbamate
CID 75508475
(2S)-2-[2-(4-methylpyrazol-1-yl)ethylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 95329675
tert-butyl N-[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]carbamate
CID 99831339
tert-butyl (2R,5R)-5-[(4-fluoropyrazol-1-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 70980704
Tert-butyl 4-[4-(trifluoromethyl)pyrazol-1-yl]piperidine-1-carboxylate
CID 71226272

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate (CID 104954057) is tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate is CC(C)n1cc(CNCC(F)(F)CNC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate?
The InChIKey is QKGAPVNFNOQOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O2/c1-11(2)21-8-12(7-20-21)6-18-9-15(16,17)10-19-13(22)23-14(3,4)5/h7-8,11,18H,6,9-10H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate?
tert-butyl N-[2,2-difluoro-3-[(1-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate has a molecular weight of 332.40 g/mol, XLogP of 2.71, 7 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-propan-2-ylpyrazol-4-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 104954057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).