3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione

C22H26ClN5O3 — CID 46139050

IUPAC3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C22H26ClN5O3/c1-13(2)27-20(29)18(19(22(27)31)26-11-9-25(4)10-12-26)17-14(3)24-28(21(17)30)16-7-5-15(23)6-8-16/h5-8,13,24H,9-12H2,1-4H3
InChIKeyDRNZKYSFORXERU-UHFFFAOYSA-N
MW443.94 g/mol
LogP1.86
Rot. Bonds4

About 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione

3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione (PubChem CID 46139050) has the molecular formula C22H26ClN5O3 and a molecular weight of 443.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione
PubChem CID46139050
Molecular FormulaC22H26ClN5O3
Molecular Weight443.94 g/mol
Exact Mass443.17
IUPAC Name3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione
SMILESCc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(C(C)C)C1=O
InChIInChI=1S/C22H26ClN5O3/c1-13(2)27-20(29)18(19(22(27)31)26-11-9-25(4)10-12-26)17-14(3)24-28(21(17)30)16-7-5-15(23)6-8-16/h5-8,13,24H,9-12H2,1-4H3
InChIKeyDRNZKYSFORXERU-UHFFFAOYSA-N
XLogP1.86
TPSA81.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.94
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[2-(3-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 91633605
3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-1-cyclohexyl-4-morpholin-4-ylpyrrole-2,5-dione
CID 46138978
3-(4-chlorophenyl)-4-piperidin-1-yl-1-propan-2-ylpyrrole-2,5-dione
CID 110570292
1-(4-chlorophenyl)-3-(4-methylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110573947
3-(4-benzylpiperazin-1-yl)-4-(4-chlorophenyl)-1-propan-2-ylpyrrole-2,5-dione
CID 110570303
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-[(4-fluorophenyl)methyl]-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 42817885
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
5-[[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-6-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-one
CID 137069898
3-(4-chlorophenyl)-1-(4-ethylphenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570639
3-(4-chlorophenyl)-1-[4-(dimethylamino)phenyl]-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110569121
3-(4-ethylpiperazin-1-yl)-1-(2-fluorophenyl)-4-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]pyrrole-2,5-dione
CID 46138962
1-(3-chloro-4-fluorophenyl)-3-(4-chlorophenyl)-4-(4-methylpiperazin-1-yl)pyrrole-2,5-dione
CID 110570782

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione?
The IUPAC name of 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione (CID 46139050) is 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione is Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C1=C(N2CCN(C)CC2)C(=O)N(C(C)C)C1=O.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione?
The InChIKey is DRNZKYSFORXERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O3/c1-13(2)27-20(29)18(19(22(27)31)26-11-9-25(4)10-12-26)17-14(3)24-28(21(17)30)16-7-5-15(23)6-8-16/h5-8,13,24H,9-12H2,1-4H3.
What are the key properties of 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione?
3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione has a molecular weight of 443.94 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]-4-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrole-2,5-dione is sourced from PubChem (CID 46139050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).