ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate

C13H13N3O4 — CID 75360689

IUPACethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)10-7-14-15-12(10)9-4-5-11(16(18)19)8(2)6-9/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyABNJLKKNWUTTJI-UHFFFAOYSA-N
MW275.26 g/mol
LogP2.47
Rot. Bonds4

About ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate

ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate (PubChem CID 75360689) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
PubChem CID75360689
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Nameethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])c(C)c1
InChIInChI=1S/C13H13N3O4/c1-3-20-13(17)10-7-14-15-12(10)9-4-5-11(16(18)19)8(2)6-9/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyABNJLKKNWUTTJI-UHFFFAOYSA-N
XLogP2.47
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

ethyl 5-(4-iodophenyl)-1H-pyrazole-4-carboxylate
CID 22831672
ethyl 5-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
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CID 67352122
ethyl 2-(3-methyl-4-nitrophenyl)-1,3-thiazole-4-carboxylate
CID 53407355
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CID 133097776
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CID 134633548
ethyl 5-fluoro-2-nitrobenzoate;N-methylmethanamine
CID 19087531
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 2,3-dimethyl-5-nitrobenzoate
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CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate (CID 75360689) is ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])c(C)c1.
What is the InChIKey of ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate?
The InChIKey is ABNJLKKNWUTTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-20-13(17)10-7-14-15-12(10)9-4-5-11(16(18)19)8(2)6-9/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate has a molecular weight of 275.26 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methyl-4-nitrophenyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 75360689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).