ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

C24H20N4O4 — CID 2767888

IUPACethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C24H20N4O4/c1-2-32-24(31)19-16-25-28(18-12-7-4-8-13-18)23(19)27-15-9-14-20(27)21(29)22(30)26-17-10-5-3-6-11-17/h3-16H,2H2,1H3,(H,26,30)
InChIKeyBSISAFFCJNZIIA-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.66
Rot. Bonds7

About ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate

ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767888) has the molecular formula C24H20N4O4 and a molecular weight of 428.45 g/mol. Its IUPAC name is ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767888
Molecular FormulaC24H20N4O4
Molecular Weight428.45 g/mol
Exact Mass428.15
IUPAC Nameethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1
InChIInChI=1S/C24H20N4O4/c1-2-32-24(31)19-16-25-28(18-12-7-4-8-13-18)23(19)27-15-9-14-20(27)21(29)22(30)26-17-10-5-3-6-11-17/h3-16H,2H2,1H3,(H,26,30)
InChIKeyBSISAFFCJNZIIA-UHFFFAOYSA-N
XLogP3.66
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(2-formyl-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 4201600
5-(2-formyl-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 4201603
ethyl 5-{2-[2-(diethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767880
ethyl 5-{2-[2-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767887
ethyl 5-{2-[2-(4-methoxyanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767889
ethyl 5-(2-{2-oxo-2-[2-(trifluoromethyl)anilino]acetyl}-1H-pyrrol-1-yl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767890
Ethyl 3-[1-phenyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-amido]benzoate
CID 16012238
N-(3-acetylphenyl)-1-(3-methylphenyl)-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxamide
CID 16025104
Ethyl 5-amino-1-[4-(2,5-dimethylpyrrol-1-yl)benzoyl]pyrazole-4-carboxylate
CID 2815825
ethyl 5-{2-[2-(dimethylamino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767884
ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 2765903
Methyl 2-[[1-[1-(4-fluorophenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carbonyl]amino]benzoate
CID 16021971

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767888) is ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccccc1.
What is the InChIKey of ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is BSISAFFCJNZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4/c1-2-32-24(31)19-16-25-28(18-12-7-4-8-13-18)23(19)27-15-9-14-20(27)21(29)22(30)26-17-10-5-3-6-11-17/h3-16H,2H2,1H3,(H,26,30).
What are the key properties of ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 428.45 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-(2-anilino-2-oxoacetyl)pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).