3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione

C26H28ClN4O3+ — CID 4558585

IUPAC3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(CC)c2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H27ClN4O3/c1-4-9-20-21(25(33)31(28-20)19-12-7-11-18(27)15-19)22-23(26(34)30(13-5-2)24(22)32)29-14-8-10-17(6-3)16-29/h7-8,10-12,14-16H,4-6,9,13H2,1-3H3/p+1
InChIKeyUCVSPZBJIGVTAQ-UHFFFAOYSA-O
MW479.99 g/mol
LogP3.77
Rot. Bonds8

About 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione

3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione (PubChem CID 4558585) has the molecular formula C26H28ClN4O3+ and a molecular weight of 479.99 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
PubChem CID4558585
Molecular FormulaC26H28ClN4O3+
Molecular Weight479.99 g/mol
Exact Mass479.18
IUPAC Name3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione
SMILESCCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(CC)c2)C(=O)N(CCC)C1=O
InChIInChI=1S/C26H27ClN4O3/c1-4-9-20-21(25(33)31(28-20)19-12-7-11-18(27)15-19)22-23(26(34)30(13-5-2)24(22)32)29-14-8-10-17(6-3)16-29/h7-8,10-12,14-16H,4-6,9,13H2,1-3H3/p+1
InChIKeyUCVSPZBJIGVTAQ-UHFFFAOYSA-O
XLogP3.77
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione (CID 4558585) is 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione is CCCc1[nH]n(-c2cccc(Cl)c2)c(=O)c1C1=C([n+]2cccc(CC)c2)C(=O)N(CCC)C1=O.
What is the InChIKey of 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
The InChIKey is UCVSPZBJIGVTAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27ClN4O3/c1-4-9-20-21(25(33)31(28-20)19-12-7-11-18(27)15-19)22-23(26(34)30(13-5-2)24(22)32)29-14-8-10-17(6-3)16-29/h7-8,10-12,14-16H,4-6,9,13H2,1-3H3/p+1.
What are the key properties of 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione?
3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione has a molecular weight of 479.99 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]-4-(3-ethylpyridin-1-ium-1-yl)-1-propylpyrrole-2,5-dione is sourced from PubChem (CID 4558585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).