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

C29H30ClFN4O3 — CID 42817885

IUPAC3-[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
SMILESCC1CCN(C2=C(c3c(C(C)C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C29H30ClFN4O3/c1-17(2)25-23(28(37)35(32-25)22-10-6-20(30)7-11-22)24-26(33-14-12-18(3)13-15-33)29(38)34(27(24)36)16-19-4-8-21(31)9-5-19/h4-11,17-18,32H,12-16H2,1-3H3
InChIKeyOSEMSWPWJMTZOD-UHFFFAOYSA-N
MW537.04 g/mol
LogP5.09
Rot. Bonds6

About 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

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 (PubChem CID 42817885) has the molecular formula C29H30ClFN4O3 and a molecular weight of 537.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID42817885
Molecular FormulaC29H30ClFN4O3
Molecular Weight537.04 g/mol
Exact Mass536.20
IUPAC Name3-[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
SMILESCC1CCN(C2=C(c3c(C(C)C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(Cc3ccc(F)cc3)C2=O)CC1
InChIInChI=1S/C29H30ClFN4O3/c1-17(2)25-23(28(37)35(32-25)22-10-6-20(30)7-11-22)24-26(33-14-12-18(3)13-15-33)29(38)34(27(24)36)16-19-4-8-21(31)9-5-19/h4-11,17-18,32H,12-16H2,1-3H3
InChIKeyOSEMSWPWJMTZOD-UHFFFAOYSA-N
XLogP5.09
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.04
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110556628
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-propyl-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3905284
3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrole-2,5-dione
CID 110542915
1-(3,4-difluorophenyl)-3-(4-fluorophenyl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110545917
1-benzyl-3-(3,5-dimethylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
CID 3997627
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-(2-fluorophenyl)-4-pyridin-1-ium-1-ylpyrrole-2,5-dione
CID 3437970
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
3-(4-ethylpiperazin-1-yl)-4-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110544101
4-[[3-(4-methylphenyl)-4-(4-methylpiperidin-1-yl)-2,5-dioxopyrrol-1-yl]methyl]benzenesulfonamide
CID 110572820
3-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(4-fluorophenyl)methyl]pyrrole-2,5-dione
CID 110569941
3-[2-(4-chlorophenyl)-3-oxo-5-propan-2-yl-1H-pyrazol-4-yl]-1-cyclohexyl-4-(3-methylpyridin-1-ium-1-yl)pyrrole-2,5-dione
CID 3422784
3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-4-(3-methylpiperidin-1-yl)pyrrole-2,5-dione
CID 110543269

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCN(C2=C(c3c(C(C)C)[nH]n(-c4ccc(Cl)cc4)c3=O)C(=O)N(Cc3ccc(F)cc3)C2=O)CC1.
What is the InChIKey of 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?
The InChIKey is OSEMSWPWJMTZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN4O3/c1-17(2)25-23(28(37)35(32-25)22-10-6-20(30)7-11-22)24-26(33-14-12-18(3)13-15-33)29(38)34(27(24)36)16-19-4-8-21(31)9-5-19/h4-11,17-18,32H,12-16H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 537.04 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42817885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).