1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate

C28H23ClN4O3 — CID 3341826

IUPAC1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(CC)nn(-c4cccc(Cl)c4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H23ClN4O3/c1-3-18-10-9-15-31(17-18)25-24(26(34)32(28(25)36)20-12-6-5-7-13-20)23-22(4-2)30-33(27(23)35)21-14-8-11-19(29)16-21/h5-17H,3-4H2,1-2H3
InChIKeyBGJRVYJZKDQMSG-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.95
Rot. Bonds6

About 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate

1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate (PubChem CID 3341826) has the molecular formula C28H23ClN4O3 and a molecular weight of 498.97 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
PubChem CID3341826
Molecular FormulaC28H23ClN4O3
Molecular Weight498.97 g/mol
Exact Mass498.15
IUPAC Name1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate
SMILESCCc1ccc[n+](C2=C(c3c(CC)nn(-c4cccc(Cl)c4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C28H23ClN4O3/c1-3-18-10-9-15-31(17-18)25-24(26(34)32(28(25)36)20-12-6-5-7-13-20)23-22(4-2)30-33(27(23)35)21-14-8-11-19(29)16-21/h5-17H,3-4H2,1-2H3
InChIKeyBGJRVYJZKDQMSG-UHFFFAOYSA-N
XLogP3.95
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.95
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)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate?
The IUPAC name of 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate (CID 3341826) is 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate.
What is the SMILES notation for 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate?
The canonical SMILES for 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate is CCc1ccc[n+](C2=C(c3c(CC)nn(-c4cccc(Cl)c4)c3[O-])C(=O)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate?
The InChIKey is BGJRVYJZKDQMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN4O3/c1-3-18-10-9-15-31(17-18)25-24(26(34)32(28(25)36)20-12-6-5-7-13-20)23-22(4-2)30-33(27(23)35)21-14-8-11-19(29)16-21/h5-17H,3-4H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate?
1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate has a molecular weight of 498.97 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-ethyl-4-[4-(3-ethylpyridin-1-ium-1-yl)-2,5-dioxo-1-phenylpyrrol-3-yl]pyrazol-5-olate is sourced from PubChem (CID 3341826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).