3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione

C27H22ClN4O3+ — CID 4666629

IUPAC3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
SMILESCc1cc(C)c[n+](C2=C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-30(14-16)24-23(25(33)31(27(24)35)20-9-5-4-6-10-20)22-18(3)29-32(26(22)34)21-11-7-8-19(28)13-21/h4-15H,1-3H3/p+1
InChIKeySGVXNJRIKANMBI-UHFFFAOYSA-O
MW485.95 g/mol
LogP3.97
Rot. Bonds4

About 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione

3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione (PubChem CID 4666629) has the molecular formula C27H22ClN4O3+ and a molecular weight of 485.95 g/mol. Its IUPAC name is 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
PubChem CID4666629
Molecular FormulaC27H22ClN4O3+
Molecular Weight485.95 g/mol
Exact Mass485.14
IUPAC Name3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione
SMILESCc1cc(C)c[n+](C2=C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)C(=O)N(c3ccccc3)C2=O)c1
InChIInChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-30(14-16)24-23(25(33)31(27(24)35)20-9-5-4-6-10-20)22-18(3)29-32(26(22)34)21-11-7-8-19(28)13-21/h4-15H,1-3H3/p+1
InChIKeySGVXNJRIKANMBI-UHFFFAOYSA-O
XLogP3.97
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 53.97
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'}

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Related Compounds

1-(3-chlorophenyl)-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3603843
3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-(4-methylphenyl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3572655
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-1-phenylpyrrole-2,5-dione
CID 3881812
1-(3-chlorophenyl)-3-(5-ethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3668074
3-[2-(2,4-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-(4-methylphenyl)pyrrole-2,5-dione
CID 4011313
3-[2-(3-chlorophenyl)-5-ethyl-3-oxo-1H-pyrazol-4-yl]-1-(4-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 4262442
1-(3-chlorophenyl)-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4270981
1-benzyl-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 4681142
3-(3,4-dimethylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)-4-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3876236
1-(3-methylphenyl)-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3901919
1-(1,3-benzodioxol-5-yl)-3-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-4-(4-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3278831
3-[2-(3,4-dichlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3-methylpyridin-1-ium-1-yl)-1-propan-2-ylpyrrole-2,5-dione
CID 3557825

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione (CID 4666629) is 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione is Cc1cc(C)c[n+](C2=C(c3c(C)[nH]n(-c4cccc(Cl)c4)c3=O)C(=O)N(c3ccccc3)C2=O)c1.
What is the InChIKey of 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione?
The InChIKey is SGVXNJRIKANMBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H21ClN4O3/c1-16-12-17(2)15-30(14-16)24-23(25(33)31(27(24)35)20-9-5-4-6-10-20)22-18(3)29-32(26(22)34)21-11-7-8-19(28)13-21/h4-15H,1-3H3/p+1.
What are the key properties of 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione?
3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione has a molecular weight of 485.95 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(3,5-dimethylpyridin-1-ium-1-yl)-1-phenylpyrrole-2,5-dione is sourced from PubChem (CID 4666629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).