1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile

C25H20N4O4 — CID 4276794

IUPAC1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIInChI=1S/C25H20N4O4/c1-15-9-10-21(30)20(11-15)23(31)18-12-17(13-26)24(32)28(14-18)22-16(2)27(3)29(25(22)33)19-7-5-4-6-8-19/h4-12,14,30H,1-3H3
InChIKeyRKMDRQXLVCSTBC-UHFFFAOYSA-N
MW440.46 g/mol
LogP2.75
Rot. Bonds4

About 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile

1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile (PubChem CID 4276794) has the molecular formula C25H20N4O4 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
PubChem CID4276794
Molecular FormulaC25H20N4O4
Molecular Weight440.46 g/mol
Exact Mass440.15
IUPAC Name1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile
SMILESCc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1
InChIInChI=1S/C25H20N4O4/c1-15-9-10-21(30)20(11-15)23(31)18-12-17(13-26)24(32)28(14-18)22-16(2)27(3)29(25(22)33)19-7-5-4-6-8-19/h4-12,14,30H,1-3H3
InChIKeyRKMDRQXLVCSTBC-UHFFFAOYSA-N
XLogP2.75
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile (CID 4276794) is 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile is Cc1ccc(O)c(C(=O)c2cc(C#N)c(=O)n(-c3c(C)n(C)n(-c4ccccc4)c3=O)c2)c1.
What is the InChIKey of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is RKMDRQXLVCSTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4O4/c1-15-9-10-21(30)20(11-15)23(31)18-12-17(13-26)24(32)28(14-18)22-16(2)27(3)29(25(22)33)19-7-5-4-6-8-19/h4-12,14,30H,1-3H3.
What are the key properties of 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile?
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 440.46 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-(2-hydroxy-5-methylbenzoyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 4276794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).