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

C27H27Cl2N4O4+ — CID 98425084

IUPAC3-[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
SMILESCCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C27H26Cl2N4O4/c1-3-6-21-22(26(35)33(30-21)17-9-10-19(28)20(29)13-17)23-24(31-11-4-7-16(2)14-31)27(36)32(25(23)34)15-18-8-5-12-37-18/h4,7,9-11,13-14,18H,3,5-6,8,12,15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPNFRETHSELZGMP-SFHVURJKSA-O
MW542.44 g/mol
LogP3.94
Rot. Bonds7

About 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

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 (PubChem CID 98425084) has the molecular formula C27H27Cl2N4O4+ and a molecular weight of 542.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID98425084
Molecular FormulaC27H27Cl2N4O4+
Molecular Weight542.44 g/mol
Exact Mass541.14
IUPAC Name3-[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
SMILESCCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O
InChIInChI=1S/C27H26Cl2N4O4/c1-3-6-21-22(26(35)33(30-21)17-9-10-19(28)20(29)13-17)23-24(31-11-4-7-16(2)14-31)27(36)32(25(23)34)15-18-8-5-12-37-18/h4,7,9-11,13-14,18H,3,5-6,8,12,15H2,1-2H3/p+1/t18-/m0/s1
InChIKeyPNFRETHSELZGMP-SFHVURJKSA-O
XLogP3.94
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.44
LogP ≤ 53.94
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1[nH]n(-c2ccc(Cl)c(Cl)c2)c(=O)c1C1=C([n+]2cccc(C)c2)C(=O)N(C[C@@H]2CCCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is PNFRETHSELZGMP-SFHVURJKSA-O. The full InChI is InChI=1S/C27H26Cl2N4O4/c1-3-6-21-22(26(35)33(30-21)17-9-10-19(28)20(29)13-17)23-24(31-11-4-7-16(2)14-31)27(36)32(25(23)34)15-18-8-5-12-37-18/h4,7,9-11,13-14,18H,3,5-6,8,12,15H2,1-2H3/p+1/t18-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 542.44 g/mol, XLogP of 3.94, 7 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)-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 is sourced from PubChem (CID 98425084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).