methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

C12H11N3O5 — CID 711806

IUPACmethyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H11N3O5/c1-20-12(17)7-8-6-11(16)14(13-8)9-2-4-10(5-3-9)15(18)19/h2-6,13H,7H2,1H3
InChIKeyLASYLLQQBHMEON-UHFFFAOYSA-N
MW277.24 g/mol
LogP0.79
Rot. Bonds4

About methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate

methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (PubChem CID 711806) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
PubChem CID711806
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Namemethyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
SMILESCOC(=O)Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1
InChIInChI=1S/C12H11N3O5/c1-20-12(17)7-8-6-11(16)14(13-8)9-2-4-10(5-3-9)15(18)19/h2-6,13H,7H2,1H3
InChIKeyLASYLLQQBHMEON-UHFFFAOYSA-N
XLogP0.79
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-ethoxy-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 18756442
methyl 2-[4-(N-tert-butyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728109
methyl 2-[4-[C-methyl-N-(3,4,5-trimethoxyphenyl)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687959
methyl 2-[4-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687837
methyl 2-[4-(N-benzyl-C-methylcarbonimidoyl)-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728154
methyl 2-[4-[N-(2,4-dichlorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135687695
methyl 2-[4-[N-(4-chloro-2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135717706
methyl 2-[4-[C-methyl-N-(3-methylbutanoylamino)carbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090271
methyl 2-[4-[N-(cyclopropanecarbonylamino)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 137090252
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848
methyl 2-[4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate
CID 135728284
methyl 2-(2-methyl-4-nitrophenyl)acetate
CID 10081813

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The IUPAC name of methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate (CID 711806) is methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate.
What is the SMILES notation for methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The canonical SMILES for methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is COC(=O)Cc1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1.
What is the InChIKey of methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
The InChIKey is LASYLLQQBHMEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-20-12(17)7-8-6-11(16)14(13-8)9-2-4-10(5-3-9)15(18)19/h2-6,13H,7H2,1H3.
What are the key properties of methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate?
methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate has a molecular weight of 277.24 g/mol, XLogP of 0.79, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-nitrophenyl)-3-oxo-1H-pyrazol-5-yl]acetate is sourced from PubChem (CID 711806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).