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

C26H25Cl2N4O4+ — CID 5167649

IUPAC3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C26H24Cl2N4O4/c1-3-20-21(25(34)32(29-20)16-8-9-18(27)19(28)12-16)22-23(30-10-4-6-15(2)13-30)26(35)31(24(22)33)14-17-7-5-11-36-17/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3/p+1
InChIKeyMPENJNLEKMJDGS-UHFFFAOYSA-O
MW528.42 g/mol
LogP3.55
Rot. Bonds6

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

3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (PubChem CID 5167649) has the molecular formula C26H25Cl2N4O4+ and a molecular weight of 528.42 g/mol. Its IUPAC name is 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
PubChem CID5167649
Molecular FormulaC26H25Cl2N4O4+
Molecular Weight528.42 g/mol
Exact Mass527.12
IUPAC Name3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
SMILESCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O
InChIInChI=1S/C26H24Cl2N4O4/c1-3-20-21(25(34)32(29-20)16-8-9-18(27)19(28)12-16)22-23(30-10-4-6-15(2)13-30)26(35)31(24(22)33)14-17-7-5-11-36-17/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3/p+1
InChIKeyMPENJNLEKMJDGS-UHFFFAOYSA-O
XLogP3.55
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 53.55
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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Related Compounds

3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425087
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-2,5-dione
CID 98425084
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
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 5023455
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5239396
1-(3,4-dichlorophenyl)-4-[4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxo-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-3-propylpyrazol-5-olate
CID 4528242
3-[2-(3,4-dichlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4024130
1-(3-chlorophenyl)-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3668074
1-benzyl-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4032967
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3422784
1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 4031162
3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3572655

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The IUPAC name of 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione (CID 5167649) is 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-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-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The canonical SMILES for 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is CCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
The InChIKey is MPENJNLEKMJDGS-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H24Cl2N4O4/c1-3-20-21(25(34)32(29-20)16-8-9-18(27)19(28)12-16)22-23(30-10-4-6-15(2)13-30)26(35)31(24(22)33)14-17-7-5-11-36-17/h4,6,8-10,12-13,17H,3,5,7,11,14H2,1-2H3/p+1.
What are the key properties of 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione?
3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione has a molecular weight of 528.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dichlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione is sourced from PubChem (CID 5167649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).