ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

C17H21N3O3 — CID 72701269

IUPACethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-20-15(21)9-10-19(20)16(14)12-5-7-13(8-6-12)18(2)3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyAUSORXNGKNHERD-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.70
Rot. Bonds4

About ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate

ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (PubChem CID 72701269) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
PubChem CID72701269
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Nameethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate
SMILESCCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(N(C)C)cc1
InChIInChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-20-15(21)9-10-19(20)16(14)12-5-7-13(8-6-12)18(2)3/h5-8,11,16H,4,9-10H2,1-3H3
InChIKeyAUSORXNGKNHERD-UHFFFAOYSA-N
XLogP1.70
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The IUPAC name of ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate (CID 72701269) is ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate.
What is the SMILES notation for ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The canonical SMILES for ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is CCOC(=O)C1=CN2C(=O)CCN2C1c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
The InChIKey is AUSORXNGKNHERD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-4-23-17(22)14-11-20-15(21)9-10-19(20)16(14)12-5-7-13(8-6-12)18(2)3/h5-8,11,16H,4,9-10H2,1-3H3.
What are the key properties of ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate?
ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[4-(dimethylamino)phenyl]-3-oxo-2,7-dihydro-1H-pyrazolo[1,2-a]pyrazole-6-carboxylate is sourced from PubChem (CID 72701269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).