(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

C26H20N6O3S — CID 55728624

IUPAC(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)n21
InChIInChI=1S/C26H20N6O3S/c1-16-10-11-20-18(13-16)24(33)30(2)26-28-27-22(32(20)26)15-35-25(34)19-14-31(17-7-4-3-5-8-17)29-23(19)21-9-6-12-36-21/h3-14H,15H2,1-2H3
InChIKeyPTMLALXWGVLXBC-UHFFFAOYSA-N
MW496.55 g/mol
LogP4.16
Rot. Bonds5

About (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (PubChem CID 55728624) has the molecular formula C26H20N6O3S and a molecular weight of 496.55 g/mol. Its IUPAC name is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
PubChem CID55728624
Molecular FormulaC26H20N6O3S
Molecular Weight496.55 g/mol
Exact Mass496.13
IUPAC Name(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
SMILESCc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)n21
InChIInChI=1S/C26H20N6O3S/c1-16-10-11-20-18(13-16)24(33)30(2)26-28-27-22(32(20)26)15-35-25(34)19-14-31(17-7-4-3-5-8-17)29-23(19)21-9-6-12-36-21/h3-14H,15H2,1-2H3
InChIKeyPTMLALXWGVLXBC-UHFFFAOYSA-N
XLogP4.16
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-hydroxy-3-methylbenzoate
CID 55731574
2-methoxyethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 27914141
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-bromobenzoate
CID 55731725
1-[[(1,3-diphenylpyrazol-4-yl)methyl-methylamino]methyl]-4,7-dimethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 60500297
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 4-chloro-2-nitrobenzoate
CID 55731638
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2362092
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]benzoate
CID 55728793
cyanomethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 2579298
ethyl 4-[(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methoxy]-1-phenylpyrazole-3-carboxylate
CID 55868182
2-(4-methoxyphenyl)ethyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 7841176
[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 25461566
[2-(4-acetamidoanilino)-2-oxoethyl] 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate
CID 16530570

Frequently Asked Questions

What is the IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The IUPAC name of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate (CID 55728624) is (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate.
What is the SMILES notation for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The canonical SMILES for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is Cc1ccc2c(c1)c(=O)n(C)c1nnc(COC(=O)c3cn(-c4ccccc4)nc3-c3cccs3)n21.
What is the InChIKey of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
The InChIKey is PTMLALXWGVLXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3S/c1-16-10-11-20-18(13-16)24(33)30(2)26-28-27-22(32(20)26)15-35-25(34)19-14-31(17-7-4-3-5-8-17)29-23(19)21-9-6-12-36-21/h3-14H,15H2,1-2H3.
What are the key properties of (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate?
(4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate has a molecular weight of 496.55 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4,7-dimethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-phenyl-3-thiophen-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 55728624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).