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

C17H10ClF2N5O — CID 171069250

IUPAC3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O/c18-9-7-22-25-13-6-8(15(21)26)4-5-12(13)23-16(24-17(9)25)14-10(19)2-1-3-11(14)20/h1-7H,(H2,21,26)(H,23,24)
InChIKeyBMRVUZPYFGQIMT-UHFFFAOYSA-N
MW373.75 g/mol
LogP3.41
Rot. Bonds2

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

3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069250) has the molecular formula C17H10ClF2N5O and a molecular weight of 373.75 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069250
Molecular FormulaC17H10ClF2N5O
Molecular Weight373.75 g/mol
Exact Mass373.05
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C17H10ClF2N5O/c18-9-7-22-25-13-6-8(15(21)26)4-5-12(13)23-16(24-17(9)25)14-10(19)2-1-3-11(14)20/h1-7H,(H2,21,26)(H,23,24)
InChIKeyBMRVUZPYFGQIMT-UHFFFAOYSA-N
XLogP3.41
TPSA85.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.75
LogP ≤ 53.41
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-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069250) is 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is NC(=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-carboxamide?
The InChIKey is BMRVUZPYFGQIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF2N5O/c18-9-7-22-25-13-6-8(15(21)26)4-5-12(13)23-16(24-17(9)25)14-10(19)2-1-3-11(14)20/h1-7H,(H2,21,26)(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-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 373.75 g/mol, XLogP of 3.41, 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-carboxamide is sourced from PubChem (CID 171069250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).