[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

C22H25N3O5S — CID 142223440

IUPAC[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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(OC(C)=O)C2)S(C)(=O)=O
InChIInChI=1S/C22H25N3O5S/c1-6-7-19(23-15(3)31(5,28)29)21-20(17-10-8-14(2)9-11-17)22(27)25-13-18(12-24(21)25)30-16(4)26/h6-11,18H,3,12-13H2,1-2,4-5H3/b7-6-,23-19+
InChIKeyUFSMLJWVLCIATQ-GGPLLTRTSA-N
MW443.53 g/mol
LogP2.45
Rot. Bonds6

About [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

[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 (PubChem CID 142223440) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID142223440
Molecular FormulaC22H25N3O5S
Molecular Weight443.53 g/mol
Exact Mass443.15
IUPAC Name[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
SMILESC=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(OC(C)=O)C2)S(C)(=O)=O
InChIInChI=1S/C22H25N3O5S/c1-6-7-19(23-15(3)31(5,28)29)21-20(17-10-8-14(2)9-11-17)22(27)25-13-18(12-24(21)25)30-16(4)26/h6-11,18H,3,12-13H2,1-2,4-5H3/b7-6-,23-19+
InChIKeyUFSMLJWVLCIATQ-GGPLLTRTSA-N
XLogP2.45
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(/N=C(\C=C/C)c1c(-c2ccc(C)cc2)c(=O)n2n1CC(OC(C)=O)C2)S(C)(=O)=O.
What is the InChIKey of [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?
The InChIKey is UFSMLJWVLCIATQ-GGPLLTRTSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-6-7-19(23-15(3)31(5,28)29)21-20(17-10-8-14(2)9-11-17)22(27)25-13-18(12-24(21)25)30-16(4)26/h6-11,18H,3,12-13H2,1-2,4-5H3/b7-6-,23-19+.
What are the key properties of [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?
[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 has a molecular weight of 443.53 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 142223440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).