3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

C20H13F3N8O — CID 175738378

IUPAC3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCn1ccc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)n1
InChIInChI=1S/C20H13F3N8O/c1-30-10-8-13(28-30)16-27-17-11-5-4-6-12(20(21,22)23)15(11)26-19(31(17)29-16)25-14-7-2-3-9-24-18(14)32/h2-10H,1H3,(H,24,25,26,32)
InChIKeyCQHCJGXXAYIPDE-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.20
Rot. Bonds3

About 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one

3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738378) has the molecular formula C20H13F3N8O and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738378
Molecular FormulaC20H13F3N8O
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCn1ccc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)n1
InChIInChI=1S/C20H13F3N8O/c1-30-10-8-13(28-30)16-27-17-11-5-4-6-12(20(21,22)23)15(11)26-19(31(17)29-16)25-14-7-2-3-9-24-18(14)32/h2-10H,1H3,(H,24,25,26,32)
InChIKeyCQHCJGXXAYIPDE-UHFFFAOYSA-N
XLogP3.20
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738378) is 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.
What is the SMILES notation for 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is Cn1ccc(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)n1.
What is the InChIKey of 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is CQHCJGXXAYIPDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8O/c1-30-10-8-13(28-30)16-27-17-11-5-4-6-12(20(21,22)23)15(11)26-19(31(17)29-16)25-14-7-2-3-9-24-18(14)32/h2-10H,1H3,(H,24,25,26,32).
What are the key properties of 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 438.37 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1-methylpyrazol-3-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).