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

C26H19ClN4O3 — CID 75193319

IUPAC4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H19ClN4O3/c1-16-11-13-29(14-12-16)23-22(24(32)30(26(23)34)20-10-6-7-18(27)15-20)21-17(2)28-31(25(21)33)19-8-4-3-5-9-19/h3-15H,1-2H3
InChIKeyHTRIFLQYEKDCLR-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.45
Rot. Bonds4

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

4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 75193319) has the molecular formula C26H19ClN4O3 and a molecular weight of 470.92 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
PubChem CID75193319
Molecular FormulaC26H19ClN4O3
Molecular Weight470.92 g/mol
Exact Mass470.11
IUPAC Name4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3cccc(Cl)c3)C2=O)cc1
InChIInChI=1S/C26H19ClN4O3/c1-16-11-13-29(14-12-16)23-22(24(32)30(26(23)34)20-10-6-7-18(27)15-20)21-17(2)28-31(25(21)33)19-8-4-3-5-9-19/h3-15H,1-2H3
InChIKeyHTRIFLQYEKDCLR-UHFFFAOYSA-N
XLogP3.45
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate (CID 75193319) is 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is Cc1cc[n+](C2=C(c3c(C)nn(-c4ccccc4)c3[O-])C(=O)N(c3cccc(Cl)c3)C2=O)cc1.
What is the InChIKey of 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is HTRIFLQYEKDCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O3/c1-16-11-13-29(14-12-16)23-22(24(32)30(26(23)34)20-10-6-7-18(27)15-20)21-17(2)28-31(25(21)33)19-8-4-3-5-9-19/h3-15H,1-2H3.
What are the key properties of 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate?
4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate has a molecular weight of 470.92 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 75193319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).