ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate

C20H22N6O3 — CID 20875693

IUPACethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21
InChIInChI=1S/C20H22N6O3/c1-4-29-18(27)12-24-16-8-6-5-7-15(16)19-21-17(23-26(19)20(24)28)9-10-25-14(3)11-13(2)22-25/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeySIYFZWYDYSXBFK-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.66
Rot. Bonds6

About ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate

ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate (PubChem CID 20875693) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate
PubChem CID20875693
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Nameethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate
SMILESCCOC(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21
InChIInChI=1S/C20H22N6O3/c1-4-29-18(27)12-24-16-8-6-5-7-15(16)19-21-17(23-26(19)20(24)28)9-10-25-14(3)11-13(2)22-25/h5-8,11H,4,9-10,12H2,1-3H3
InChIKeySIYFZWYDYSXBFK-UHFFFAOYSA-N
XLogP1.66
TPSA96.31 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate (CID 20875693) is ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate is CCOC(=O)Cn1c(=O)n2nc(CCn3nc(C)cc3C)nc2c2ccccc21.
What is the InChIKey of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate?
The InChIKey is SIYFZWYDYSXBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-29-18(27)12-24-16-8-6-5-7-15(16)19-21-17(23-26(19)20(24)28)9-10-25-14(3)11-13(2)22-25/h5-8,11H,4,9-10,12H2,1-3H3.
What are the key properties of ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate?
ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate has a molecular weight of 394.44 g/mol, XLogP of 1.66, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-oxo-[1,2,4]triazolo[1,5-c]quinazolin-6-yl]acetate is sourced from PubChem (CID 20875693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).