2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile

C22H17FN8O — CID 167836412

IUPAC2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccn(-c4ccc(F)cc4C#N)n3)nnc12
InChIInChI=1S/C22H17FN8O/c1-2-29-21(32)16-5-3-4-6-18(16)31-20(26-27-22(29)31)13-25-19-9-10-30(28-19)17-8-7-15(23)11-14(17)12-24/h3-11H,2,13H2,1H3,(H,25,28)
InChIKeySWTDBAMHRLEWPK-UHFFFAOYSA-N
MW428.43 g/mol
LogP2.87
Rot. Bonds5

About 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile

2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile (PubChem CID 167836412) has the molecular formula C22H17FN8O and a molecular weight of 428.43 g/mol. Its IUPAC name is 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile
PubChem CID167836412
Molecular FormulaC22H17FN8O
Molecular Weight428.43 g/mol
Exact Mass428.15
IUPAC Name2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile
SMILESCCn1c(=O)c2ccccc2n2c(CNc3ccn(-c4ccc(F)cc4C#N)n3)nnc12
InChIInChI=1S/C22H17FN8O/c1-2-29-21(32)16-5-3-4-6-18(16)31-20(26-27-22(29)31)13-25-19-9-10-30(28-19)17-8-7-15(23)11-14(17)12-24/h3-11H,2,13H2,1H3,(H,25,28)
InChIKeySWTDBAMHRLEWPK-UHFFFAOYSA-N
XLogP2.87
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile?
The IUPAC name of 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile (CID 167836412) is 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile is CCn1c(=O)c2ccccc2n2c(CNc3ccn(-c4ccc(F)cc4C#N)n3)nnc12.
What is the InChIKey of 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile?
The InChIKey is SWTDBAMHRLEWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN8O/c1-2-29-21(32)16-5-3-4-6-18(16)31-20(26-27-22(29)31)13-25-19-9-10-30(28-19)17-8-7-15(23)11-14(17)12-24/h3-11H,2,13H2,1H3,(H,25,28).
What are the key properties of 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile?
2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile has a molecular weight of 428.43 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methylamino]pyrazol-1-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 167836412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).