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

C21H15F3N8O — CID 175738307

IUPAC3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCc1c(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cnn1C
InChIInChI=1S/C21H15F3N8O/c1-11-13(10-26-31(11)2)17-29-18-12-6-5-7-14(21(22,23)24)16(12)28-20(32(18)30-17)27-15-8-3-4-9-25-19(15)33/h3-10H,1-2H3,(H,25,27,28,33)
InChIKeyGUQHZYZUGYHHHA-UHFFFAOYSA-N
MW452.40 g/mol
LogP3.50
Rot. Bonds3

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

3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (PubChem CID 175738307) has the molecular formula C21H15F3N8O and a molecular weight of 452.40 g/mol. Its IUPAC name is 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one.

Molecular Properties

Compound Name3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
PubChem CID175738307
Molecular FormulaC21H15F3N8O
Molecular Weight452.40 g/mol
Exact Mass452.13
IUPAC Name3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one
SMILESCc1c(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cnn1C
InChIInChI=1S/C21H15F3N8O/c1-11-13(10-26-31(11)2)17-29-18-12-6-5-7-14(21(22,23)24)16(12)28-20(32(18)30-17)27-15-8-3-4-9-25-19(15)33/h3-10H,1-2H3,(H,25,27,28,33)
InChIKeyGUQHZYZUGYHHHA-UHFFFAOYSA-N
XLogP3.50
TPSA102.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The IUPAC name of 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one (CID 175738307) is 3-[[2-(1,5-dimethylpyrazol-4-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-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The canonical SMILES for 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is Cc1c(-c2nc3c4cccc(C(F)(F)F)c4nc(Nc4ccccnc4=O)n3n2)cnn1C.
What is the InChIKey of 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
The InChIKey is GUQHZYZUGYHHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N8O/c1-11-13(10-26-31(11)2)17-29-18-12-6-5-7-14(21(22,23)24)16(12)28-20(32(18)30-17)27-15-8-3-4-9-25-19(15)33/h3-10H,1-2H3,(H,25,27,28,33).
What are the key properties of 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one?
3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one has a molecular weight of 452.40 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,5-dimethylpyrazol-4-yl)-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-c]quinazolin-5-yl]amino]azepin-2-one is sourced from PubChem (CID 175738307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).