ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate

C24H26N4O6 — CID 18693281

IUPACethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)c1OCCN1CCOCC1
InChIInChI=1S/C24H26N4O6/c1-2-33-24(29)21-17-25-27(23(21)34-16-13-26-11-14-32-15-12-26)19-9-7-18(8-10-19)20-5-3-4-6-22(20)28(30)31/h3-10,17H,2,11-16H2,1H3
InChIKeyQWTKFKYIDOEUTE-UHFFFAOYSA-N
MW466.49 g/mol
LogP3.34
Rot. Bonds9

About ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate

ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate (PubChem CID 18693281) has the molecular formula C24H26N4O6 and a molecular weight of 466.49 g/mol. Its IUPAC name is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate
PubChem CID18693281
Molecular FormulaC24H26N4O6
Molecular Weight466.49 g/mol
Exact Mass466.19
IUPAC Nameethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)c1OCCN1CCOCC1
InChIInChI=1S/C24H26N4O6/c1-2-33-24(29)21-17-25-27(23(21)34-16-13-26-11-14-32-15-12-26)19-9-7-18(8-10-19)20-5-3-4-6-22(20)28(30)31/h3-10,17H,2,11-16H2,1H3
InChIKeyQWTKFKYIDOEUTE-UHFFFAOYSA-N
XLogP3.34
TPSA108.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate (CID 18693281) is ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(-c3ccccc3[N+](=O)[O-])cc2)c1OCCN1CCOCC1.
What is the InChIKey of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate?
The InChIKey is QWTKFKYIDOEUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O6/c1-2-33-24(29)21-17-25-27(23(21)34-16-13-26-11-14-32-15-12-26)19-9-7-18(8-10-19)20-5-3-4-6-22(20)28(30)31/h3-10,17H,2,11-16H2,1H3.
What are the key properties of ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate?
ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate has a molecular weight of 466.49 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-morpholin-4-ylethoxy)-1-[4-(2-nitrophenyl)phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 18693281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).