ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H23N5O8 — CID 55753678

IUPACethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C(=O)OCC)NC(=O)NC1C
InChIInChI=1S/C21H23N5O8/c1-4-32-19(27)17-12(3)22-21(29)23-15(17)11-34-16-10-25(24-18(16)20(28)33-5-2)13-6-8-14(9-7-13)26(30)31/h6-10,12H,4-5,11H2,1-3H3,(H2,22,23,29)
InChIKeyALHRIMWULBIRQV-UHFFFAOYSA-N
MW473.44 g/mol
LogP1.85
Rot. Bonds9

About ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 55753678) has the molecular formula C21H23N5O8 and a molecular weight of 473.44 g/mol. Its IUPAC name is ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID55753678
Molecular FormulaC21H23N5O8
Molecular Weight473.44 g/mol
Exact Mass473.15
IUPAC Nameethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C(=O)OCC)NC(=O)NC1C
InChIInChI=1S/C21H23N5O8/c1-4-32-19(27)17-12(3)22-21(29)23-15(17)11-34-16-10-25(24-18(16)20(28)33-5-2)13-6-8-14(9-7-13)26(30)31/h6-10,12H,4-5,11H2,1-3H3,(H2,22,23,29)
InChIKeyALHRIMWULBIRQV-UHFFFAOYSA-N
XLogP1.85
TPSA163.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 51.85
H-Bond Donors ≤ 52
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 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4R)-4-methyl-6-[(4-nitrobenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7859457
ethyl 4-methoxy-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 60560429
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 1-(4-nitrophenyl)-4-[2-oxo-2-(propan-2-ylamino)ethoxy]pyrazole-3-carboxylate
CID 55697793
ethyl 4-(2-butoxy-2-oxoethoxy)-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 56520701
ethyl 4-[2-(cyclohexylmethylamino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753448
diethyl 4-[3-methoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 11397879
ethyl (4S)-6-[(2,4-dichlorophenoxy)methyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7858995
ethyl 4-[2-(N-ethyl-2-methylanilino)-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 46457928
ethyl 4-[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethoxy]-1-(4-nitrophenyl)pyrazole-3-carboxylate
CID 55753298
ethyl 6-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55312390

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 55753678) is ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cn(-c3ccc([N+](=O)[O-])cc3)nc2C(=O)OCC)NC(=O)NC1C.
What is the InChIKey of ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ALHRIMWULBIRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O8/c1-4-32-19(27)17-12(3)22-21(29)23-15(17)11-34-16-10-25(24-18(16)20(28)33-5-2)13-6-8-14(9-7-13)26(30)31/h6-10,12H,4-5,11H2,1-3H3,(H2,22,23,29).
What are the key properties of ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 473.44 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[[3-ethoxycarbonyl-1-(4-nitrophenyl)pyrazol-4-yl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 55753678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).