tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate

C18H24N4O5 — CID 140883259

IUPACtert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
SMILESCON=C(C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C18H24N4O5/c1-12-18(13(2)20-26-6,22(25)16(24)27-17(3,4)5)15(23)21(19-12)14-10-8-7-9-11-14/h7-11,25H,1-6H3
InChIKeyDUWGQQVOURIUHB-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.80
Rot. Bonds4

About tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate

tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate (PubChem CID 140883259) has the molecular formula C18H24N4O5 and a molecular weight of 376.41 g/mol. Its IUPAC name is tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
PubChem CID140883259
Molecular FormulaC18H24N4O5
Molecular Weight376.41 g/mol
Exact Mass376.17
IUPAC Nametert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate
SMILESCON=C(C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(c2ccccc2)N=C1C
InChIInChI=1S/C18H24N4O5/c1-12-18(13(2)20-26-6,22(25)16(24)27-17(3,4)5)15(23)21(19-12)14-10-8-7-9-11-14/h7-11,25H,1-6H3
InChIKeyDUWGQQVOURIUHB-UHFFFAOYSA-N
XLogP2.80
TPSA104.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-1-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]-3,3-dimethylurea
CID 140883251
tert-butyl N-hydroxy-N-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]-1,3-dimethyl-5-oxopyrazol-4-yl]carbamate
CID 177439808
[[3-(benzenesulfinyl)-4-(N-methoxy-C-methylcarbonimidoyl)-5-oxo-1-phenylpyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 118537919
(5R,6R)-1,10-dimethyl-3,8,11-triphenyl-2,3,8,9-tetrazadispiro[4.0.46.15]undeca-1,9-diene-4,7-dione
CID 27234906
[3-methyl-4-[(4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1-phenylpyrazol-4-yl]-1-phenylpyrazol-5-yl] acetate
CID 139095183
[[1-(4-bromophenyl)-3,4-dimethyl-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 129057186
4-(3,4-dimethyl-5-oxo-1-phenylpyrazol-4-yl)-4,5-dimethyl-2-phenylpyrazol-3-one
CID 43834929
4-ethanimidoyl-4-[hydroxy(methoxy)amino]-5-methoxy-2-phenylpyrazol-3-one
CID 129252466
tert-butyl [[4-(N-methoxy-C-methylcarbonimidoyl)-1-methyl-3-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118537942
4,4-dichloro-5-methyl-2-phenylpyrazol-3-one
CID 847413
tert-butyl [[3,4-dimethyl-1-(4-methylsulfonylphenyl)-5-oxopyrazol-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118538453
tert-butyl N-[(4S)-3-methyl-4-[(4S)-4-methyl-5-oxo-1-phenyl-3-(2-phenylethynyl)pyrazol-4-yl]-5-oxo-1-phenylpyrazol-4-yl]carbamate
CID 139095182

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate (CID 140883259) is tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate is CON=C(C)C1(N(O)C(=O)OC(C)(C)C)C(=O)N(c2ccccc2)N=C1C.
What is the InChIKey of tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate?
The InChIKey is DUWGQQVOURIUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O5/c1-12-18(13(2)20-26-6,22(25)16(24)27-17(3,4)5)15(23)21(19-12)14-10-8-7-9-11-14/h7-11,25H,1-6H3.
What are the key properties of tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate?
tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate has a molecular weight of 376.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-hydroxy-N-[4-(N-methoxy-C-methylcarbonimidoyl)-3-methyl-5-oxo-1-phenylpyrazol-4-yl]carbamate is sourced from PubChem (CID 140883259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).