ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

C22H29N5O7 — CID 46484268

IUPACethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C22H29N5O7/c1-4-33-21(29)20-18(13-26(24-20)16-5-7-17(8-6-16)27(30)31)34-14-19(28)23-15-22(2,3)25-9-11-32-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,28)
InChIKeyLYJREGAIGCEUEE-UHFFFAOYSA-N
MW475.50 g/mol
LogP1.56
Rot. Bonds10

About ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate

ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (PubChem CID 46484268) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
PubChem CID46484268
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Nameethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC(C)(C)N1CCOCC1
InChIInChI=1S/C22H29N5O7/c1-4-33-21(29)20-18(13-26(24-20)16-5-7-17(8-6-16)27(30)31)34-14-19(28)23-15-22(2,3)25-9-11-32-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,28)
InChIKeyLYJREGAIGCEUEE-UHFFFAOYSA-N
XLogP1.56
TPSA138.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
ethyl 1-(4-nitrophenyl)-4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethoxy]pyrazole-3-carboxylate
CID 46484270
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 4-[2-[1-(2-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753328
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-[(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-(cyclooctylamino)-2-oxoethoxy]-1-phenylpyrazole-3-carboxylate
CID 55750602

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate (CID 46484268) is ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2ccc([N+](=O)[O-])cc2)cc1OCC(=O)NCC(C)(C)N1CCOCC1.
What is the InChIKey of ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
The InChIKey is LYJREGAIGCEUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-4-33-21(29)20-18(13-26(24-20)16-5-7-17(8-6-16)27(30)31)34-14-19(28)23-15-22(2,3)25-9-11-32-12-10-25/h5-8,13H,4,9-12,14-15H2,1-3H3,(H,23,28).
What are the key properties of ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate?
ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 1.56, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(2-methyl-2-morpholin-4-ylpropyl)amino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 46484268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).