2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one

C22H17N7O3 — CID 53386410

IUPAC2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1nc(-n2[nH]c(-c3ccccc3)cc2=O)nc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C22H17N7O3/c1-32-22-24-20(28-18(30)12-16(26-28)14-8-4-2-5-9-14)23-21(25-22)29-19(31)13-17(27-29)15-10-6-3-7-11-15/h2-13,26-27H,1H3
InChIKeyNKKUOJSJCMNQAJ-UHFFFAOYSA-N
MW427.42 g/mol
LogP2.17
Rot. Bonds5

About 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one

2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one (PubChem CID 53386410) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one
PubChem CID53386410
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC Name2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one
SMILESCOc1nc(-n2[nH]c(-c3ccccc3)cc2=O)nc(-n2[nH]c(-c3ccccc3)cc2=O)n1
InChIInChI=1S/C22H17N7O3/c1-32-22-24-20(28-18(30)12-16(26-28)14-8-4-2-5-9-14)23-21(25-22)29-19(31)13-17(27-29)15-10-6-3-7-11-15/h2-13,26-27H,1H3
InChIKeyNKKUOJSJCMNQAJ-UHFFFAOYSA-N
XLogP2.17
TPSA123.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one?
The IUPAC name of 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one (CID 53386410) is 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one is COc1nc(-n2[nH]c(-c3ccccc3)cc2=O)nc(-n2[nH]c(-c3ccccc3)cc2=O)n1.
What is the InChIKey of 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one?
The InChIKey is NKKUOJSJCMNQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c1-32-22-24-20(28-18(30)12-16(26-28)14-8-4-2-5-9-14)23-21(25-22)29-19(31)13-17(27-29)15-10-6-3-7-11-15/h2-13,26-27H,1H3.
What are the key properties of 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one?
2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one has a molecular weight of 427.42 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-6-(3-oxo-5-phenyl-1H-pyrazol-2-yl)-1,3,5-triazin-2-yl]-5-phenyl-1H-pyrazol-3-one is sourced from PubChem (CID 53386410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).