4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate

C27H21ClN4O3 — CID 3945295

IUPAC4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2ccc(Cl)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H21ClN4O3/c1-2-21-22(26(34)32(29-21)20-13-11-19(28)12-14-20)23-24(30-15-7-4-8-16-30)27(35)31(25(23)33)17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3
InChIKeyPEXKKTUJFQWDST-UHFFFAOYSA-N
MW484.94 g/mol
LogP3.39
Rot. Bonds6

About 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate

4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate (PubChem CID 3945295) has the molecular formula C27H21ClN4O3 and a molecular weight of 484.94 g/mol. Its IUPAC name is 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate.

Molecular Properties

Compound Name4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
PubChem CID3945295
Molecular FormulaC27H21ClN4O3
Molecular Weight484.94 g/mol
Exact Mass484.13
IUPAC Name4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2ccc(Cl)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O
InChIInChI=1S/C27H21ClN4O3/c1-2-21-22(26(34)32(29-21)20-13-11-19(28)12-14-20)23-24(30-15-7-4-8-16-30)27(35)31(25(23)33)17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3
InChIKeyPEXKKTUJFQWDST-UHFFFAOYSA-N
XLogP3.39
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.94
LogP ≤ 53.39
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-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate?
The IUPAC name of 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate (CID 3945295) is 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate.
What is the SMILES notation for 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate?
The canonical SMILES for 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate is CCc1nn(-c2ccc(Cl)cc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(Cc2ccccc2)C1=O.
What is the InChIKey of 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate?
The InChIKey is PEXKKTUJFQWDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClN4O3/c1-2-21-22(26(34)32(29-21)20-13-11-19(28)12-14-20)23-24(30-15-7-4-8-16-30)27(35)31(25(23)33)17-18-9-5-3-6-10-18/h3-16H,2,17H2,1H3.
What are the key properties of 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate?
4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate has a molecular weight of 484.94 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-1-(4-chlorophenyl)-3-ethylpyrazol-5-olate is sourced from PubChem (CID 3945295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).