4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

C25H16ClN3O5 — CID 2753869

IUPAC4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C25H16ClN3O5/c26-16-10-6-14(7-11-16)22(30)20-19-21(29(27-20)18-4-2-1-3-5-18)24(32)28(23(19)31)17-12-8-15(9-13-17)25(33)34/h1-13,19,21H,(H,33,34)
InChIKeyNFJRTSMFTWSKQO-UHFFFAOYSA-N
MW473.87 g/mol
LogP3.66
Rot. Bonds5

About 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid

4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid (PubChem CID 2753869) has the molecular formula C25H16ClN3O5 and a molecular weight of 473.87 g/mol. Its IUPAC name is 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
PubChem CID2753869
Molecular FormulaC25H16ClN3O5
Molecular Weight473.87 g/mol
Exact Mass473.08
IUPAC Name4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)C3C2=O)cc1
InChIInChI=1S/C25H16ClN3O5/c26-16-10-6-14(7-11-16)22(30)20-19-21(29(27-20)18-4-2-1-3-5-18)24(32)28(23(19)31)17-12-8-15(9-13-17)25(33)34/h1-13,19,21H,(H,33,34)
InChIKeyNFJRTSMFTWSKQO-UHFFFAOYSA-N
XLogP3.66
TPSA107.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.87
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The IUPAC name of 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid (CID 2753869) is 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)C3C(C(=O)c4ccc(Cl)cc4)=NN(c4ccccc4)C3C2=O)cc1.
What is the InChIKey of 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
The InChIKey is NFJRTSMFTWSKQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClN3O5/c26-16-10-6-14(7-11-16)22(30)20-19-21(29(27-20)18-4-2-1-3-5-18)24(32)28(23(19)31)17-12-8-15(9-13-17)25(33)34/h1-13,19,21H,(H,33,34).
What are the key properties of 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid?
4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid has a molecular weight of 473.87 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorobenzoyl)-4,6-dioxo-1-phenyl-3a,6a-dihydropyrrolo[3,4-c]pyrazol-5-yl]benzoic acid is sourced from PubChem (CID 2753869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).