3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine

C19H13ClF3N5 — CID 171069202

IUPAC3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
SMILESFc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CC(F)C3)ccc2N1
InChIInChI=1S/C19H13ClF3N5/c20-12-7-24-28-16-6-11(27-8-10(21)9-27)4-5-15(16)25-18(26-19(12)28)17-13(22)2-1-3-14(17)23/h1-7,10H,8-9H2,(H,25,26)
InChIKeyMZACBGQISDSBSB-UHFFFAOYSA-N
MW403.80 g/mol
LogP4.47
Rot. Bonds2

About 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine

3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine (PubChem CID 171069202) has the molecular formula C19H13ClF3N5 and a molecular weight of 403.80 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
PubChem CID171069202
Molecular FormulaC19H13ClF3N5
Molecular Weight403.80 g/mol
Exact Mass403.08
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
SMILESFc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CC(F)C3)ccc2N1
InChIInChI=1S/C19H13ClF3N5/c20-12-7-24-28-16-6-11(27-8-10(21)9-27)4-5-15(16)25-18(26-19(12)28)17-13(22)2-1-3-14(17)23/h1-7,10H,8-9H2,(H,25,26)
InChIKeyMZACBGQISDSBSB-UHFFFAOYSA-N
XLogP4.47
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine (CID 171069202) is 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine is Fc1cccc(F)c1C1=Nc2c(Cl)cnn2-c2cc(N3CC(F)C3)ccc2N1.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The InChIKey is MZACBGQISDSBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N5/c20-12-7-24-28-16-6-11(27-8-10(21)9-27)4-5-15(16)25-18(26-19(12)28)17-13(22)2-1-3-14(17)23/h1-7,10H,8-9H2,(H,25,26).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine has a molecular weight of 403.80 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-difluorophenyl)-9-(3-fluoroazetidin-1-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine is sourced from PubChem (CID 171069202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).