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

C22H24N4O4 — CID 2767880

IUPACethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(CC)CC
InChIInChI=1S/C22H24N4O4/c1-4-24(5-2)21(28)19(27)18-13-10-14-25(18)20-17(22(29)30-6-3)15-23-26(20)16-11-8-7-9-12-16/h7-15H,4-6H2,1-3H3
InChIKeyVDCYMNQOQGTHEO-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.89
Rot. Bonds8

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

ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767880) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767880
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC Nameethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(CC)CC
InChIInChI=1S/C22H24N4O4/c1-4-24(5-2)21(28)19(27)18-13-10-14-25(18)20-17(22(29)30-6-3)15-23-26(20)16-11-8-7-9-12-16/h7-15H,4-6H2,1-3H3
InChIKeyVDCYMNQOQGTHEO-UHFFFAOYSA-N
XLogP2.89
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.89
H-Bond Donors ≤ 50
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-(4-fluoroanilino)-2-oxoacetyl]-1H-pyrrol-1-yl}-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767887
ethyl 5-[2-(2-anilino-2-oxoacetyl)-1H-pyrrol-1-yl]-1-phenyl-1H-pyrazole-4-carboxylate
CID 2767888
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
Methyl 3-methyl-1-phenyl-5-pyrrol-1-ylpyrazole-4-carboxylate
CID 9550534
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
methyl 1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 16011760
ethyl 1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-4-carboxylate
CID 2765903
Ethyl 1-[1-(4-fluorophenyl)-3-methyl-5-(1H-pyrrol-1-YL)-1H-pyrazole-4-carbonyl]piperidine-3-carboxylate
CID 16022040

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767880) is ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(CC)CC.
What is the InChIKey of ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is VDCYMNQOQGTHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-4-24(5-2)21(28)19(27)18-13-10-14-25(18)20-17(22(29)30-6-3)15-23-26(20)16-11-8-7-9-12-16/h7-15H,4-6H2,1-3H3.
What are the key properties of ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 408.46 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(diethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).