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

C13H13N3O5 — CID 61381068

IUPACmethyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C
InChIInChI=1S/C13H13N3O5/c1-8-11(7-12(17)21-2)13(18)15(14-8)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7H2,1-2H3
InChIKeyLJYMMMXXKDPSSI-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.50
Rot. Bonds4

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

methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate (PubChem CID 61381068) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
PubChem CID61381068
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Namemethyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate
SMILESCOC(=O)CC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C
InChIInChI=1S/C13H13N3O5/c1-8-11(7-12(17)21-2)13(18)15(14-8)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7H2,1-2H3
InChIKeyLJYMMMXXKDPSSI-UHFFFAOYSA-N
XLogP1.50
TPSA102.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate?
The IUPAC name of methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate (CID 61381068) is methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate?
The canonical SMILES for methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate is COC(=O)CC1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C.
What is the InChIKey of methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate?
The InChIKey is LJYMMMXXKDPSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-8-11(7-12(17)21-2)13(18)15(14-8)9-3-5-10(6-4-9)16(19)20/h3-6,11H,7H2,1-2H3.
What are the key properties of methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate?
methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate has a molecular weight of 291.26 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-methyl-1-(4-nitrophenyl)-5-oxo-4H-pyrazol-4-yl]acetate is sourced from PubChem (CID 61381068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).