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

C27H26Cl2N4O4 — CID 4528242

IUPAC1-(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
SMILESCCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)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
InChIKeyPNFRETHSELZGMP-UHFFFAOYSA-N
MW541.44 g/mol
LogP3.72
Rot. Bonds7

About 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

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 (PubChem CID 4528242) has the molecular formula C27H26Cl2N4O4 and a molecular weight of 541.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID4528242
Molecular FormulaC27H26Cl2N4O4
Molecular Weight541.44 g/mol
Exact Mass540.13
IUPAC Name1-(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
SMILESCCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)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
InChIKeyPNFRETHSELZGMP-UHFFFAOYSA-N
XLogP3.72
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.44
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1nn(-c2ccc(Cl)c(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(CC2CCCO2)C1=O.
What is the InChIKey of 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?
The InChIKey is PNFRETHSELZGMP-UHFFFAOYSA-N. 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.
What are the key properties of 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?
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 has a molecular weight of 541.44 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 4528242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).