1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

C26H32N4O3 — CID 46139039

IUPAC1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-17-13-15-29(16-14-17)23-21(25(32)30(26(23)33)19-11-7-4-8-12-19)20-22(27-28(2)24(20)31)18-9-5-3-6-10-18/h3,5-6,9-10,17,19,27H,4,7-8,11-16H2,1-2H3
InChIKeyJPDDCCSPSFLOIY-UHFFFAOYSA-N
MW448.57 g/mol
LogP3.52
Rot. Bonds4

About 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione

1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (PubChem CID 46139039) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
PubChem CID46139039
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
SMILESCC1CCN(C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(C3CCCCC3)C2=O)CC1
InChIInChI=1S/C26H32N4O3/c1-17-13-15-29(16-14-17)23-21(25(32)30(26(23)33)19-11-7-4-8-12-19)20-22(27-28(2)24(20)31)18-9-5-3-6-10-18/h3,5-6,9-10,17,19,27H,4,7-8,11-16H2,1-2H3
InChIKeyJPDDCCSPSFLOIY-UHFFFAOYSA-N
XLogP3.52
TPSA78.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione (CID 46139039) is 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is CC1CCN(C2=C(c3c(-c4ccccc4)[nH]n(C)c3=O)C(=O)N(C3CCCCC3)C2=O)CC1.
What is the InChIKey of 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
The InChIKey is JPDDCCSPSFLOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17-13-15-29(16-14-17)23-21(25(32)30(26(23)33)19-11-7-4-8-12-19)20-22(27-28(2)24(20)31)18-9-5-3-6-10-18/h3,5-6,9-10,17,19,27H,4,7-8,11-16H2,1-2H3.
What are the key properties of 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione?
1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione has a molecular weight of 448.57 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 46139039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).