2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

C27H25N5O3S — CID 18573513

IUPAC2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H25N5O3S/c1-17-6-8-20(9-7-17)23-15-22(19-10-12-21(35-3)13-11-19)30-32(23)24(33)16-36-26-28-25-18(2)5-4-14-31(25)27(34)29-26/h4-14,23H,15-16H2,1-3H3
InChIKeyAURUWDYZPFQCAP-UHFFFAOYSA-N
MW499.60 g/mol
LogP4.18
Rot. Bonds6

About 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one

2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (PubChem CID 18573513) has the molecular formula C27H25N5O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
PubChem CID18573513
Molecular FormulaC27H25N5O3S
Molecular Weight499.60 g/mol
Exact Mass499.17
IUPAC Name2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
SMILESCOc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C27H25N5O3S/c1-17-6-8-20(9-7-17)23-15-22(19-10-12-21(35-3)13-11-19)30-32(23)24(33)16-36-26-28-25-18(2)5-4-14-31(25)27(34)29-26/h4-14,23H,15-16H2,1-3H3
InChIKeyAURUWDYZPFQCAP-UHFFFAOYSA-N
XLogP4.18
TPSA89.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one (CID 18573513) is 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is COc1ccc(C2=NN(C(=O)CSc3nc(=O)n4cccc(C)c4n3)C(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
The InChIKey is AURUWDYZPFQCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3S/c1-17-6-8-20(9-7-17)23-15-22(19-10-12-21(35-3)13-11-19)30-32(23)24(33)16-36-26-28-25-18(2)5-4-14-31(25)27(34)29-26/h4-14,23H,15-16H2,1-3H3.
What are the key properties of 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one?
2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one has a molecular weight of 499.60 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-(4-methoxyphenyl)-3-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]sulfanyl-9-methylpyrido[1,2-a][1,3,5]triazin-4-one is sourced from PubChem (CID 18573513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).