ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C22H21ClN4O6 — CID 55753328

IUPACethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C22H21ClN4O6/c1-3-32-22(29)21-19(12-26(25-21)15-8-10-16(11-9-15)27(30)31)33-13-20(28)24-14(2)17-6-4-5-7-18(17)23/h4-12,14H,3,13H2,1-2H3,(H,24,28)
InChIKeyFDBAYGJRWPXKBM-UHFFFAOYSA-N
MW472.89 g/mol
LogP3.87
Rot. Bonds9

About ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 55753328) has the molecular formula C22H21ClN4O6 and a molecular weight of 472.89 g/mol. Its IUPAC name is ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID55753328
Molecular FormulaC22H21ClN4O6
Molecular Weight472.89 g/mol
Exact Mass472.11
IUPAC Nameethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NC(C)c1ccccc1Cl
InChIInChI=1S/C22H21ClN4O6/c1-3-32-22(29)21-19(12-26(25-21)15-8-10-16(11-9-15)27(30)31)33-13-20(28)24-14(2)17-6-4-5-7-18(17)23/h4-12,14H,3,13H2,1-2H3,(H,24,28)
InChIKeyFDBAYGJRWPXKBM-UHFFFAOYSA-N
XLogP3.87
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.89
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-(2-chlorophenyl)ethyl]acetamide
CID 7866109
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 4-[2-(2-chloroanilino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 60519498
ethyl 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46484268
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 7486648

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 55753328) is ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NC(C)c1ccccc1Cl.
What is the InChIKey of ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is FDBAYGJRWPXKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O6/c1-3-32-22(29)21-19(12-26(25-21)15-8-10-16(11-9-15)27(30)31)33-13-20(28)24-14(2)17-6-4-5-7-18(17)23/h4-12,14H,3,13H2,1-2H3,(H,24,28).
What are the key properties of ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 472.89 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 55753328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).