3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

C26H27N4O4+ — CID 3450004

IUPAC3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C26H26N4O4/c1-3-20-21(25(32)30(27-20)18-10-5-4-6-11-18)22-23(28-13-7-9-17(2)15-28)26(33)29(24(22)31)16-19-12-8-14-34-19/h4-7,9-11,13,15,19H,3,8,12,14,16H2,1-2H3/p+1
InChIKeyWEFCUNIAWSJXSL-UHFFFAOYSA-O
MW459.53 g/mol
LogP2.24
Rot. Bonds6

About 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione

3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 3450004) has the molecular formula C26H27N4O4+ and a molecular weight of 459.53 g/mol. Its IUPAC name is 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID3450004
Molecular FormulaC26H27N4O4+
Molecular Weight459.53 g/mol
Exact Mass459.20
IUPAC Name3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C26H26N4O4/c1-3-20-21(25(32)30(27-20)18-10-5-4-6-11-18)22-23(28-13-7-9-17(2)15-28)26(33)29(24(22)31)16-19-12-8-14-34-19/h4-7,9-11,13,15,19H,3,8,12,14,16H2,1-2H3/p+1
InChIKeyWEFCUNIAWSJXSL-UHFFFAOYSA-O
XLogP2.24
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 3450004) is 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.
What is the SMILES notation for 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is CCc1[nH]n(-c2ccccc2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is WEFCUNIAWSJXSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H26N4O4/c1-3-20-21(25(32)30(27-20)18-10-5-4-6-11-18)22-23(28-13-7-9-17(2)15-28)26(33)29(24(22)31)16-19-12-8-14-34-19/h4-7,9-11,13,15,19H,3,8,12,14,16H2,1-2H3/p+1.
What are the key properties of 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 459.53 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 3450004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).