methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate

C13H14N4O4 — CID 86208111

IUPACmethyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-13(19)15-11(12(18)16-20)9-3-5-10(6-4-9)17-8-2-7-14-17/h2-8,11,20H,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyPNOCRZWTYRFSQQ-NSHDSACASA-N
MW290.28 g/mol
LogP0.77
Rot. Bonds4

About methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate

methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate (PubChem CID 86208111) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
PubChem CID86208111
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC Namemethyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H14N4O4/c1-21-13(19)15-11(12(18)16-20)9-3-5-10(6-4-9)17-8-2-7-14-17/h2-8,11,20H,1H3,(H,15,19)(H,16,18)/t11-/m0/s1
InChIKeyPNOCRZWTYRFSQQ-NSHDSACASA-N
XLogP0.77
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The IUPAC name of methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate (CID 86208111) is methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate.
What is the SMILES notation for methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The canonical SMILES for methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate is COC(=O)N[C@H](C(=O)NO)c1ccc(-n2cccn2)cc1.
What is the InChIKey of methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
The InChIKey is PNOCRZWTYRFSQQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N4O4/c1-21-13(19)15-11(12(18)16-20)9-3-5-10(6-4-9)17-8-2-7-14-17/h2-8,11,20H,1H3,(H,15,19)(H,16,18)/t11-/m0/s1.
What are the key properties of methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate?
methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate has a molecular weight of 290.28 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1S)-2-(hydroxyamino)-2-oxo-1-(4-pyrazol-1-ylphenyl)ethyl]carbamate is sourced from PubChem (CID 86208111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).