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

C17H8Cl2F2N4O — CID 171069244

IUPAC3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H8Cl2F2N4O/c18-9-7-22-25-13-6-8(15(19)26)4-5-12(13)23-16(24-17(9)25)14-10(20)2-1-3-11(14)21/h1-7H,(H,23,24)
InChIKeyKCIOMPSQBUUESO-UHFFFAOYSA-N
MW393.18 g/mol
LogP4.69
Rot. Bonds2

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

3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride (PubChem CID 171069244) has the molecular formula C17H8Cl2F2N4O and a molecular weight of 393.18 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride
PubChem CID171069244
Molecular FormulaC17H8Cl2F2N4O
Molecular Weight393.18 g/mol
Exact Mass392.00
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride
SMILESO=C(Cl)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H8Cl2F2N4O/c18-9-7-22-25-13-6-8(15(19)26)4-5-12(13)23-16(24-17(9)25)14-10(20)2-1-3-11(14)21/h1-7H,(H,23,24)
InChIKeyKCIOMPSQBUUESO-UHFFFAOYSA-N
XLogP4.69
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.18
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride (CID 171069244) is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride is O=C(Cl)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride?
The InChIKey is KCIOMPSQBUUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2F2N4O/c18-9-7-22-25-13-6-8(15(19)26)4-5-12(13)23-16(24-17(9)25)14-10(20)2-1-3-11(14)21/h1-7H,(H,23,24).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride?
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride has a molecular weight of 393.18 g/mol, XLogP of 4.69, 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)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride is sourced from PubChem (CID 171069244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).