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

C27H27ClN4O3 — CID 3880250

IUPAC1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccc(C)cc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C27H27ClN4O3/c1-3-21-22(26(34)32(29-21)20-11-7-8-18(28)16-20)23-24(30-14-12-17(2)13-15-30)27(35)31(25(23)33)19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3
InChIKeyWARNOXSLPJOEGH-UHFFFAOYSA-N
MW490.99 g/mol
LogP3.83
Rot. Bonds5

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

1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate (PubChem CID 3880250) has the molecular formula C27H27ClN4O3 and a molecular weight of 490.99 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
PubChem CID3880250
Molecular FormulaC27H27ClN4O3
Molecular Weight490.99 g/mol
Exact Mass490.18
IUPAC Name1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate
SMILESCCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccc(C)cc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C27H27ClN4O3/c1-3-21-22(26(34)32(29-21)20-11-7-8-18(28)16-20)23-24(30-14-12-17(2)13-15-30)27(35)31(25(23)33)19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3
InChIKeyWARNOXSLPJOEGH-UHFFFAOYSA-N
XLogP3.83
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.99
LogP ≤ 53.83
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 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate (CID 3880250) is 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate is CCc1nn(-c2cccc(Cl)c2)c([O-])c1C1=C([n+]2ccc(C)cc2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate?
The InChIKey is WARNOXSLPJOEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN4O3/c1-3-21-22(26(34)32(29-21)20-11-7-8-18(28)16-20)23-24(30-14-12-17(2)13-15-30)27(35)31(25(23)33)19-9-5-4-6-10-19/h7-8,11-16,19H,3-6,9-10H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate?
1-(3-chlorophenyl)-4-[1-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate has a molecular weight of 490.99 g/mol, XLogP of 3.83, 5 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-cyclohexyl-4-(4-methylpyridin-1-ium-1-yl)-2,5-dioxopyrrol-3-yl]-3-ethylpyrazol-5-olate is sourced from PubChem (CID 3880250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).