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

C18H12ClF2N5O2 — CID 171069210

IUPAC3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCONC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H12ClF2N5O2/c1-28-25-18(27)9-5-6-13-14(7-9)26-17(10(19)8-22-26)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24)(H,25,27)
InChIKeyZGWRMIKHODAFFR-UHFFFAOYSA-N
MW403.78 g/mol
LogP3.60
Rot. Bonds3

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

3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069210) has the molecular formula C18H12ClF2N5O2 and a molecular weight of 403.78 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069210
Molecular FormulaC18H12ClF2N5O2
Molecular Weight403.78 g/mol
Exact Mass403.06
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCONC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H12ClF2N5O2/c1-28-25-18(27)9-5-6-13-14(7-9)26-17(10(19)8-22-26)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24)(H,25,27)
InChIKeyZGWRMIKHODAFFR-UHFFFAOYSA-N
XLogP3.60
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-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-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069210) is 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is CONC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is ZGWRMIKHODAFFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O2/c1-28-25-18(27)9-5-6-13-14(7-9)26-17(10(19)8-22-26)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24)(H,25,27).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 403.78 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).