1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

C28H22Cl2N4O3 — CID 5028054

IUPAC1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C28H22Cl2N4O3/c1-3-7-22-23(27(36)34(31-22)21-12-5-10-19(30)15-21)24-25(32-13-6-8-17(2)16-32)28(37)33(26(24)35)20-11-4-9-18(29)14-20/h4-6,8-16H,3,7H2,1-2H3
InChIKeyCXPMVFWTZCGINM-UHFFFAOYSA-N
MW533.42 g/mol
LogP4.74
Rot. Bonds6

About 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate

1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (PubChem CID 5028054) has the molecular formula C28H22Cl2N4O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
PubChem CID5028054
Molecular FormulaC28H22Cl2N4O3
Molecular Weight533.42 g/mol
Exact Mass532.11
IUPAC Name1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate
SMILESCCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O
InChIInChI=1S/C28H22Cl2N4O3/c1-3-7-22-23(27(36)34(31-22)21-12-5-10-19(30)15-21)24-25(32-13-6-8-17(2)16-32)28(37)33(26(24)35)20-11-4-9-18(29)14-20/h4-6,8-16H,3,7H2,1-2H3
InChIKeyCXPMVFWTZCGINM-UHFFFAOYSA-N
XLogP4.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-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-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate (CID 5028054) is 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is CCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2cccc(C)c2)C(=O)N(c2cccc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
The InChIKey is CXPMVFWTZCGINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N4O3/c1-3-7-22-23(27(36)34(31-22)21-12-5-10-19(30)15-21)24-25(32-13-6-8-17(2)16-32)28(37)33(26(24)35)20-11-4-9-18(29)14-20/h4-6,8-16H,3,7H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate?
1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate has a molecular weight of 533.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[1-(3-chlorophenyl)-4-(3-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-propylpyrazol-5-olate is sourced from PubChem (CID 5028054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).