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

C17H9ClF2N4O2 — CID 171069148

IUPAC3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H9ClF2N4O2/c18-9-7-21-24-13-6-8(17(25)26)4-5-12(13)22-15(23-16(9)24)14-10(19)2-1-3-11(14)20/h1-7H,(H,22,23)(H,25,26)
InChIKeyWOYKBWAASRKHFF-UHFFFAOYSA-N
MW374.73 g/mol
LogP4.01
Rot. Bonds2

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

3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid (PubChem CID 171069148) has the molecular formula C17H9ClF2N4O2 and a molecular weight of 374.73 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid
PubChem CID171069148
Molecular FormulaC17H9ClF2N4O2
Molecular Weight374.73 g/mol
Exact Mass374.04
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H9ClF2N4O2/c18-9-7-21-24-13-6-8(17(25)26)4-5-12(13)22-15(23-16(9)24)14-10(19)2-1-3-11(14)20/h1-7H,(H,22,23)(H,25,26)
InChIKeyWOYKBWAASRKHFF-UHFFFAOYSA-N
XLogP4.01
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.73
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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-carboxylic acid?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid (CID 171069148) is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid is O=C(O)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-carboxylic acid?
The InChIKey is WOYKBWAASRKHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9ClF2N4O2/c18-9-7-21-24-13-6-8(17(25)26)4-5-12(13)22-15(23-16(9)24)14-10(19)2-1-3-11(14)20/h1-7H,(H,22,23)(H,25,26).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid?
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid has a molecular weight of 374.73 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 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-carboxylic acid is sourced from PubChem (CID 171069148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).