4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate

C25H24N4O3 — CID 4238429

IUPAC4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H24N4O3/c1-17-20(24(31)29(26-17)19-13-7-3-8-14-19)21-22(27-15-9-4-10-16-27)25(32)28(23(21)30)18-11-5-2-6-12-18/h3-4,7-10,13-16,18H,2,5-6,11-12H2,1H3
InChIKeyLZEZXAMGUJXJDP-UHFFFAOYSA-N
MW428.49 g/mol
LogP2.61
Rot. Bonds4

About 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate

4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate (PubChem CID 4238429) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate.

Molecular Properties

Compound Name4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate
PubChem CID4238429
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Name4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate
SMILESCc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C2CCCCC2)C1=O
InChIInChI=1S/C25H24N4O3/c1-17-20(24(31)29(26-17)19-13-7-3-8-14-19)21-22(27-15-9-4-10-16-27)25(32)28(23(21)30)18-11-5-2-6-12-18/h3-4,7-10,13-16,18H,2,5-6,11-12H2,1H3
InChIKeyLZEZXAMGUJXJDP-UHFFFAOYSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate?
The IUPAC name of 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate (CID 4238429) is 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate.
What is the SMILES notation for 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate?
The canonical SMILES for 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate is Cc1nn(-c2ccccc2)c([O-])c1C1=C([n+]2ccccc2)C(=O)N(C2CCCCC2)C1=O.
What is the InChIKey of 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate?
The InChIKey is LZEZXAMGUJXJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c1-17-20(24(31)29(26-17)19-13-7-3-8-14-19)21-22(27-15-9-4-10-16-27)25(32)28(23(21)30)18-11-5-2-6-12-18/h3-4,7-10,13-16,18H,2,5-6,11-12H2,1H3.
What are the key properties of 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate?
4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate has a molecular weight of 428.49 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclohexyl-2,5-dioxo-4-pyridin-1-ium-1-ylpyrrol-3-yl)-3-methyl-1-phenylpyrazol-5-olate is sourced from PubChem (CID 4238429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).