dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

C21H19N3O7 — CID 169388215

IUPACdimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7/c1-4-12-10-14(19(25)15(11-12)24(28)29)17-16(20(26)30-2)18(21(27)31-3)23(22-17)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3
InChIKeyRULMBKVLNQEOQX-UHFFFAOYSA-N
MW425.40 g/mol
LogP3.29
Rot. Bonds6

About dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate

dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (PubChem CID 169388215) has the molecular formula C21H19N3O7 and a molecular weight of 425.40 g/mol. Its IUPAC name is dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
PubChem CID169388215
Molecular FormulaC21H19N3O7
Molecular Weight425.40 g/mol
Exact Mass425.12
IUPAC Namedimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
SMILESCCc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O7/c1-4-12-10-14(19(25)15(11-12)24(28)29)17-16(20(26)30-2)18(21(27)31-3)23(22-17)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3
InChIKeyRULMBKVLNQEOQX-UHFFFAOYSA-N
XLogP3.29
TPSA133.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

dimethyl 3-(3-bromo-2-hydroxy-4-methyl-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169388217
dimethyl 3-(3,4-dimethoxy-5-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387640
dimethyl 3-(4-methyl-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387428
dimethyl 3-[5-methoxy-4-(2-methoxy-2-oxoethoxy)-2-nitrophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389167
dimethyl 3-(3,5-dibromo-2-hydroxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169387348
dimethyl 3-(2-fluoro-4-methyl-6-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389708
dimethyl 3-[2-(4-hydroxyphenyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388183
dimethyl 3-[4-hydroxy-2,3-bis(methoxycarbonyl)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 136748346
2-[2-[4,5-bis(methoxycarbonyl)-1-phenylpyrazol-3-yl]-6-methoxy-4-nitrophenoxy]acetic acid
CID 169388800
dimethyl 3-[5-bromo-2-(2,4-dinitrophenoxy)phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169389400
dimethyl 3-[5-(bromomethyl)-2-fluorophenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169390088
dimethyl 1-phenyl-3-(2-phenylphenyl)pyrazole-4,5-dicarboxylate
CID 169387538

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The IUPAC name of dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate (CID 169388215) is dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate.
What is the SMILES notation for dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The canonical SMILES for dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is CCc1cc(-c2nn(-c3ccccc3)c(C(=O)OC)c2C(=O)OC)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
The InChIKey is RULMBKVLNQEOQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7/c1-4-12-10-14(19(25)15(11-12)24(28)29)17-16(20(26)30-2)18(21(27)31-3)23(22-17)13-8-6-5-7-9-13/h5-11,25H,4H2,1-3H3.
What are the key properties of dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate?
dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate has a molecular weight of 425.40 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-(5-ethyl-2-hydroxy-3-nitrophenyl)-1-phenylpyrazole-4,5-dicarboxylate is sourced from PubChem (CID 169388215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).