ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate

C13H13N3O5 — CID 60560429

IUPACethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)12-11(20-2)8-15(14-12)9-4-6-10(7-5-9)16(18)19/h4-8H,3H2,1-2H3
InChIKeyGVQOIJKUJQXFAS-UHFFFAOYSA-N
MW291.26 g/mol
LogP1.97
Rot. Bonds5

About ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 60560429) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID60560429
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Nameethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C13H13N3O5/c1-3-21-13(17)12-11(20-2)8-15(14-12)9-4-6-10(7-5-9)16(18)19/h4-8H,3H2,1-2H3
InChIKeyGVQOIJKUJQXFAS-UHFFFAOYSA-N
XLogP1.97
TPSA96.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
(4-nitrophenyl)methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703381
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457820
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 1-(4-nitrophenyl)-1,2,4-triazole-3-carboxylate
CID 134096704

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 60560429) is ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is GVQOIJKUJQXFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-3-21-13(17)12-11(20-2)8-15(14-12)9-4-6-10(7-5-9)16(18)19/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 291.26 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 60560429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).