2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

C22H28N4O3S — CID 142223438

IUPAC2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(N(C)C)C2)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-7-8-19(23-16(3)30(6,28)29)21-20(17-11-9-15(2)10-12-17)22(27)26-14-18(24(4)5)13-25(21)26/h7-12,18H,3,13-14H2,1-2,4-6H3/b8-7-,23-19+
InChIKeyISPDHVGLRRVGKH-ASCKGVDRSA-N
MW428.56 g/mol
LogP2.45
Rot. Bonds6

About 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one

2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (PubChem CID 142223438) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
PubChem CID142223438
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC Name2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(N(C)C)C2)S(C)(=O)=O
InChIInChI=1S/C22H28N4O3S/c1-7-8-19(23-16(3)30(6,28)29)21-20(17-11-9-15(2)10-12-17)22(27)26-14-18(24(4)5)13-25(21)26/h7-12,18H,3,13-14H2,1-2,4-6H3/b8-7-,23-19+
InChIKeyISPDHVGLRRVGKH-ASCKGVDRSA-N
XLogP2.45
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5,8-dihydropyrazolo[1,2-a]pyridazin-3-one
CID 142223409
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223433
6-(4-fluorophenyl)-2-methoxy-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223435
6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142223448
4-(4-fluorophenyl)-1,2-dimethyl-5-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]pyrazol-3-one
CID 142809935
2-(dimethylamino)-6-(4-fluorophenyl)-7-[(E)-N-(1-methylsulfanylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 142875765
[6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-5-oxo-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] acetate
CID 142223440

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The IUPAC name of 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one (CID 142223438) is 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The canonical SMILES for 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is C=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(N(C)C)C2)S(C)(=O)=O.
What is the InChIKey of 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
The InChIKey is ISPDHVGLRRVGKH-ASCKGVDRSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-7-8-19(23-16(3)30(6,28)29)21-20(17-11-9-15(2)10-12-17)22(27)26-14-18(24(4)5)13-25(21)26/h7-12,18H,3,13-14H2,1-2,4-6H3/b8-7-,23-19+.
What are the key properties of 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one?
2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one has a molecular weight of 428.56 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-6-(4-methylphenyl)-7-[(E)-N-(1-methylsulfonylethenyl)-C-[(Z)-prop-1-enyl]carbonimidoyl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one is sourced from PubChem (CID 142223438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).