methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate

C12H11N3O4 — CID 82969459

IUPACmethyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-5-3-2-4-9(10)8-14-7-6-11(13-14)15(17)18/h2-7H,8H2,1H3
InChIKeyLURKXEHFUPPBOE-UHFFFAOYSA-N
MW261.24 g/mol
LogP1.63
Rot. Bonds4

About methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate

methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate (PubChem CID 82969459) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
PubChem CID82969459
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC Namemethyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate
SMILESCOC(=O)c1ccccc1Cn1ccc([N+](=O)[O-])n1
InChIInChI=1S/C12H11N3O4/c1-19-12(16)10-5-3-2-4-9(10)8-14-7-6-11(13-14)15(17)18/h2-7H,8H2,1H3
InChIKeyLURKXEHFUPPBOE-UHFFFAOYSA-N
XLogP1.63
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.63
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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Related Compounds

1-[(2-methylphenyl)methyl]-3-nitropyrazole
CID 2979126
methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
CID 154753090
5-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442653
1-[(4-ethylphenyl)methyl]-3-nitropyrazole
CID 118560160
3-[(3-nitropyrazol-1-yl)methyl]thiophene-2-carboxylic acid
CID 63639196
methyl 2-(4-nitrotriazol-2-yl)benzoate
CID 175107569
methyl 2-[[4-[(1-ethyl-4-nitropyrazole-3-carbonyl)amino]pyrazol-1-yl]methyl]benzoate
CID 19400609
methyl 2-[(2,5-dimethylpyrrol-1-yl)methyl]benzoate
CID 92670407
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442683
methyl 1-methyl-4-[[2-(3-nitropyrazol-1-yl)acetyl]amino]pyrazole-3-carboxylate
CID 19341551
methyl 2-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 82970137
1-heptyl-3-nitropyrazole
CID 50999822

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate?
The IUPAC name of methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate (CID 82969459) is methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate.
What is the SMILES notation for methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate?
The canonical SMILES for methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate is COC(=O)c1ccccc1Cn1ccc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate?
The InChIKey is LURKXEHFUPPBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-19-12(16)10-5-3-2-4-9(10)8-14-7-6-11(13-14)15(17)18/h2-7H,8H2,1H3.
What are the key properties of methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate?
methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate has a molecular weight of 261.24 g/mol, XLogP of 1.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-nitropyrazol-1-yl)methyl]benzoate is sourced from PubChem (CID 82969459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).