ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate

C18H21N3O7 — CID 56520701

IUPACethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCCCOC(=O)COc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC
InChIInChI=1S/C18H21N3O7/c1-3-5-10-27-16(22)12-28-15-11-20(19-17(15)18(23)26-4-2)13-6-8-14(9-7-13)21(24)25/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeySEOSSVJAWNBCDK-UHFFFAOYSA-N
MW391.38 g/mol
LogP2.68
Rot. Bonds10

About ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 56520701) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID56520701
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Nameethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCCCOC(=O)COc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC
InChIInChI=1S/C18H21N3O7/c1-3-5-10-27-16(22)12-28-15-11-20(19-17(15)18(23)26-4-2)13-6-8-14(9-7-13)21(24)25/h6-9,11H,3-5,10,12H2,1-2H3
InChIKeySEOSSVJAWNBCDK-UHFFFAOYSA-N
XLogP2.68
TPSA122.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
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 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
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 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55753678
ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46484268
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457820
butyl 2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetate
CID 60626235

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 56520701) is ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCCCOC(=O)COc1cn(-c2ccc([N+](=O)[O-])cc2)nc1C(=O)OCC.
What is the InChIKey of ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is SEOSSVJAWNBCDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-3-5-10-27-16(22)12-28-15-11-20(19-17(15)18(23)26-4-2)13-6-8-14(9-7-13)21(24)25/h6-9,11H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 391.38 g/mol, XLogP of 2.68, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 56520701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).