3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide

C17H10ClF2N5O2 — CID 171069166

IUPAC3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESO=C(NO)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O2/c18-9-7-21-25-13-6-8(17(26)24-27)4-5-12(13)22-15(23-16(9)25)14-10(19)2-1-3-11(14)20/h1-7,27H,(H,22,23)(H,24,26)
InChIKeyATWQEPAETWUDQP-UHFFFAOYSA-N
MW389.75 g/mol
LogP3.43
Rot. Bonds2

About 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide

3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069166) has the molecular formula C17H10ClF2N5O2 and a molecular weight of 389.75 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069166
Molecular FormulaC17H10ClF2N5O2
Molecular Weight389.75 g/mol
Exact Mass389.05
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESO=C(NO)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O2/c18-9-7-21-25-13-6-8(17(26)24-27)4-5-12(13)22-15(23-16(9)25)14-10(19)2-1-3-11(14)20/h1-7,27H,(H,22,23)(H,24,26)
InChIKeyATWQEPAETWUDQP-UHFFFAOYSA-N
XLogP3.43
TPSA91.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.75
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069166) is 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is O=C(NO)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is ATWQEPAETWUDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O2/c18-9-7-21-25-13-6-8(17(26)24-27)4-5-12(13)22-15(23-16(9)25)14-10(19)2-1-3-11(14)20/h1-7,27H,(H,22,23)(H,24,26).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 389.75 g/mol, XLogP of 3.43, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).