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

C20H20N4O4 — CID 2767884

IUPACethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(C)C
InChIInChI=1S/C20H20N4O4/c1-4-28-20(27)15-13-21-24(14-9-6-5-7-10-14)18(15)23-12-8-11-16(23)17(25)19(26)22(2)3/h5-13H,4H2,1-3H3
InChIKeyNTQYNZOGMDOXLG-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.11
Rot. Bonds6

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

ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (PubChem CID 2767884) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
PubChem CID2767884
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(C)C
InChIInChI=1S/C20H20N4O4/c1-4-28-20(27)15-13-21-24(14-9-6-5-7-10-14)18(15)23-12-8-11-16(23)17(25)19(26)22(2)3/h5-13H,4H2,1-3H3
InChIKeyNTQYNZOGMDOXLG-UHFFFAOYSA-N
XLogP2.11
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate (CID 2767884) is ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1-n1cccc1C(=O)C(=O)N(C)C.
What is the InChIKey of ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is NTQYNZOGMDOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-4-28-20(27)15-13-21-24(14-9-6-5-7-10-14)18(15)23-12-8-11-16(23)17(25)19(26)22(2)3/h5-13H,4H2,1-3H3.
What are the key properties of ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 380.40 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(dimethylamino)-2-oxoacetyl]pyrrol-1-yl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 2767884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).