ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C23H24N4O6 — CID 46457928

IUPACethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N(CC)c1ccccc1C
InChIInChI=1S/C23H24N4O6/c1-4-25(19-9-7-6-8-16(19)3)21(28)15-33-20-14-26(24-22(20)23(29)32-5-2)17-10-12-18(13-11-17)27(30)31/h6-14H,4-5,15H2,1-3H3
InChIKeyYPTGGPWLRFYRKS-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.70
Rot. Bonds9

About ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 46457928) has the molecular formula C23H24N4O6 and a molecular weight of 452.47 g/mol. Its IUPAC name is ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID46457928
Molecular FormulaC23H24N4O6
Molecular Weight452.47 g/mol
Exact Mass452.17
IUPAC Nameethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N(CC)c1ccccc1C
InChIInChI=1S/C23H24N4O6/c1-4-25(19-9-7-6-8-16(19)3)21(28)15-33-20-14-26(24-22(20)23(29)32-5-2)17-10-12-18(13-11-17)27(30)31/h6-14H,4-5,15H2,1-3H3
InChIKeyYPTGGPWLRFYRKS-UHFFFAOYSA-N
XLogP3.70
TPSA116.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.70
H-Bond Donors ≤ 50
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-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
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 1-(4-nitrophenyl)-4-[(3-nitrophenyl)methoxy]pyrazole-3-carboxylate
CID 55753619
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 4-[2-(2-methylphenyl)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55866779
ethyl 4-[(6,7-dimethyl-2-oxochromen-4-yl)methoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457820
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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 46457928) is ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)N(CC)c1ccccc1C.
What is the InChIKey of ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is YPTGGPWLRFYRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O6/c1-4-25(19-9-7-6-8-16(19)3)21(28)15-33-20-14-26(24-22(20)23(29)32-5-2)17-10-12-18(13-11-17)27(30)31/h6-14H,4-5,15H2,1-3H3.
What are the key properties of ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 452.47 g/mol, XLogP of 3.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46457928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).