tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate

C12H18N4O3 — CID 167670510

IUPACtert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate
SMILES[H]/N=C(\CC(=O)CNC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)14-8-9(17)7-10(13)16-6-4-5-15-16/h4-6,13H,7-8H2,1-3H3,(H,14,18)/b13-10+
InChIKeyUAPXKFODUGLTKN-JLHYYAGUSA-N
MW266.30 g/mol
LogP1.19
Rot. Bonds4

About tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate

tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate (PubChem CID 167670510) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate
PubChem CID167670510
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Nametert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate
SMILES[H]/N=C(\CC(=O)CNC(=O)OC(C)(C)C)n1cccn1
InChIInChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)14-8-9(17)7-10(13)16-6-4-5-15-16/h4-6,13H,7-8H2,1-3H3,(H,14,18)/b13-10+
InChIKeyUAPXKFODUGLTKN-JLHYYAGUSA-N
XLogP1.19
TPSA97.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1-pyrazol-1-ylpropylidene]carbamic acid
CID 175690884
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl N-[2-(3-chloro-6-iminopyridazin-1-yl)-2-iminoethyl]carbamate
CID 130284110
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimidate
CID 89216603
tert-butyl N-(3-pyrazol-1-ylpropyl)carbamate
CID 69176267
tert-butyl N-(N-ethyl-C-pyrazol-1-ylcarbonimidoyl)carbamate
CID 178113267
tert-butyl N-(3-bromo-2-oxopropyl)carbamate
CID 53439192
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-[(2-pyrazol-1-ylphenyl)methyl]carbamate
CID 63789237
3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamic acid
CID 70299667
4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-C-pyrazol-1-ylcarbonimidoyl]carbamate
CID 142034471
[1-[(2-methylpropan-2-yl)oxy]-1-oxo-2-(pyrazole-1-carboximidoylcarbamoyloxy)propan-2-yl] hexanoate
CID 139935508

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate?
The IUPAC name of tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate (CID 167670510) is tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate.
What is the SMILES notation for tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate?
The canonical SMILES for tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate is [H]/N=C(\CC(=O)CNC(=O)OC(C)(C)C)n1cccn1.
What is the InChIKey of tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate?
The InChIKey is UAPXKFODUGLTKN-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-12(2,3)19-11(18)14-8-9(17)7-10(13)16-6-4-5-15-16/h4-6,13H,7-8H2,1-3H3,(H,14,18)/b13-10+.
What are the key properties of tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate?
tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate has a molecular weight of 266.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-imino-2-oxo-4-pyrazol-1-ylbutyl)carbamate is sourced from PubChem (CID 167670510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).