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

C25H22N4O5 — CID 2767889

IUPACethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C25H22N4O5/c1-3-34-25(32)20-16-26-29(18-8-5-4-6-9-18)24(20)28-15-7-10-21(28)22(30)23(31)27-17-11-13-19(33-2)14-12-17/h4-16H,3H2,1-2H3,(H,27,31)
InChIKeyCJXSQBPKVZKAHY-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.67
Rot. Bonds8

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

ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767889) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767889
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Nameethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C25H22N4O5/c1-3-34-25(32)20-16-26-29(18-8-5-4-6-9-18)24(20)28-15-7-10-21(28)22(30)23(31)27-17-11-13-19(33-2)14-12-17/h4-16H,3H2,1-2H3,(H,27,31)
InChIKeyCJXSQBPKVZKAHY-UHFFFAOYSA-N
XLogP3.67
TPSA104.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767889) is ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)Nc1ccc(OC)cc1.
What is the InChIKey of ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is CJXSQBPKVZKAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-3-34-25(32)20-16-26-29(18-8-5-4-6-9-18)24(20)28-15-7-10-21(28)22(30)23(31)27-17-11-13-19(33-2)14-12-17/h4-16H,3H2,1-2H3,(H,27,31).
What are the key properties of ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 458.47 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(4-methoxyanilino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).