5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one

C16H22N4O3 — CID 140791558

IUPAC5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one
SMILESC/C(=N\Oc1ccccc1)C1(NO)C(=O)N(C)N=C1C(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-11(18-23-12-9-7-6-8-10-12)16(19-22)13(15(2,3)4)17-20(5)14(16)21/h6-10,19,22H,1-5H3/b18-11+
InChIKeyRZNHFSDBNLISEK-WOJGMQOQSA-N
MW318.38 g/mol
LogP2.03
Rot. Bonds4

About 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one

5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one (PubChem CID 140791558) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one.

Molecular Properties

Compound Name5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one
PubChem CID140791558
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one
SMILESC/C(=N\Oc1ccccc1)C1(NO)C(=O)N(C)N=C1C(C)(C)C
InChIInChI=1S/C16H22N4O3/c1-11(18-23-12-9-7-6-8-10-12)16(19-22)13(15(2,3)4)17-20(5)14(16)21/h6-10,19,22H,1-5H3/b18-11+
InChIKeyRZNHFSDBNLISEK-WOJGMQOQSA-N
XLogP2.03
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2,5-dimethyl-4-(C-methyl-N-phenoxycarbonimidoyl)pyrazol-3-one
CID 118538397
4-(hydroxyamino)-4-(N-methoxy-C-methylcarbonimidoyl)-2-phenyl-5-propan-2-ylpyrazol-3-one
CID 123992447
4-(hydroxyamino)-2,5-dimethyl-4-phenylpyrazol-3-one
CID 118537970
5-tert-butyl-4-(hydroxyamino)-4-methyl-2-phenylpyrazol-3-one
CID 118538517
5-tert-butyl-2-methyl-4-(C-methyl-N-phenoxycarbonimidoyl)-1H-pyrazol-3-one
CID 136949033
4-(hydroxyamino)-5-methyl-4-phenyl-2-propan-2-ylpyrazol-3-one
CID 118541987
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
(Z)-N-phenoxy-1-phenylethanimine
CID 42624945
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxo-3-phenoxypropan-2-yl]-2-amino-2-methylpropanamide
CID 118862733
3-(3-amino-2-oxo-3-phenylpyrrolidin-1-yl)-N-hydroxy-2,2,3-trimethylbutanamide
CID 21357658
2-[(E)-C-methyl-N-phenoxycarbonimidoyl]aniline
CID 24950153
N-[(2R)-1-[(3aR)-3a-benzyl-2-methyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-(3-fluorophenoxy)-1-oxopropan-2-yl]-2-amino-2-methylpropanamide
CID 118862781

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one?
The IUPAC name of 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one (CID 140791558) is 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one.
What is the SMILES notation for 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one?
The canonical SMILES for 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one is C/C(=N\Oc1ccccc1)C1(NO)C(=O)N(C)N=C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one?
The InChIKey is RZNHFSDBNLISEK-WOJGMQOQSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-11(18-23-12-9-7-6-8-10-12)16(19-22)13(15(2,3)4)17-20(5)14(16)21/h6-10,19,22H,1-5H3/b18-11+.
What are the key properties of 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one?
5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one has a molecular weight of 318.38 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-4-(hydroxyamino)-2-methyl-4-[(E)-C-methyl-N-phenoxycarbonimidoyl]pyrazol-3-one is sourced from PubChem (CID 140791558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).