1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione

C28H31N4O3+ — CID 4031162

IUPAC1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(C3CCCCC3)C2=O)c1
InChIInChI=1S/C28H30N4O3/c1-18(2)24-22(27(34)32(29-24)21-14-8-5-9-15-21)23-25(30-16-10-11-19(3)17-30)28(35)31(26(23)33)20-12-6-4-7-13-20/h5,8-11,14-18,20H,4,6-7,12-13H2,1-3H3/p+1
InChIKeyVKMFAPQRGBBCLD-UHFFFAOYSA-O
MW471.58 g/mol
LogP3.95
Rot. Bonds5

About 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione

1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione (PubChem CID 4031162) has the molecular formula C28H31N4O3+ and a molecular weight of 471.58 g/mol. Its IUPAC name is 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
PubChem CID4031162
Molecular FormulaC28H31N4O3+
Molecular Weight471.58 g/mol
Exact Mass471.24
IUPAC Name1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione
SMILESCc1ccc[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(C3CCCCC3)C2=O)c1
InChIInChI=1S/C28H30N4O3/c1-18(2)24-22(27(34)32(29-24)21-14-8-5-9-15-21)23-25(30-16-10-11-19(3)17-30)28(35)31(26(23)33)20-12-6-4-7-13-20/h5,8-11,14-18,20H,4,6-7,12-13H2,1-3H3/p+1
InChIKeyVKMFAPQRGBBCLD-UHFFFAOYSA-O
XLogP3.95
TPSA79.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 53.95
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The IUPAC name of 1-cyclohexyl-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 4031162) is 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione.
What is the SMILES notation for 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The canonical SMILES for 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione is Cc1ccc[n+](C2=C(c3c(C(C)C)[nH]n(-c4ccccc4)c3=O)C(=O)N(C3CCCCC3)C2=O)c1.
What is the InChIKey of 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
The InChIKey is VKMFAPQRGBBCLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30N4O3/c1-18(2)24-22(27(34)32(29-24)21-14-8-5-9-15-21)23-25(30-16-10-11-19(3)17-30)28(35)31(26(23)33)20-12-6-4-7-13-20/h5,8-11,14-18,20H,4,6-7,12-13H2,1-3H3/p+1.
What are the key properties of 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione?
1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione has a molecular weight of 471.58 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(3-methylpyridin-1-ium-1-yl)-4-(3-oxo-2-phenyl-5-propan-2-yl-1H-pyrazol-4-yl)pyrrole-2,5-dione is sourced from PubChem (CID 4031162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).