methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

C14H15N3O4 — CID 5227819

IUPACmethyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H15N3O4/c1-9-13(17(19)20)10(2)16(15-9)8-11-5-4-6-12(7-11)14(18)21-3/h4-7H,8H2,1-3H3
InChIKeyYNIXBSCDXCAGRO-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.24
Rot. Bonds4

About methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate

methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 5227819) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
PubChem CID5227819
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Namemethyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C14H15N3O4/c1-9-13(17(19)20)10(2)16(15-9)8-11-5-4-6-12(7-11)14(18)21-3/h4-7H,8H2,1-3H3
InChIKeyYNIXBSCDXCAGRO-UHFFFAOYSA-N
XLogP2.24
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.24
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 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate (CID 5227819) is methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is COC(=O)c1cccc(Cn2nc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is YNIXBSCDXCAGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c1-9-13(17(19)20)10(2)16(15-9)8-11-5-4-6-12(7-11)14(18)21-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate?
methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 289.29 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 5227819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).