3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine

C20H13ClF2N6 — CID 171069197

IUPAC3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
SMILESCn1cc(-c2ccc3c(c2)-n2ncc(Cl)c2N=C(c2c(F)cccc2F)N3)cn1
InChIInChI=1S/C20H13ClF2N6/c1-28-10-12(8-24-28)11-5-6-16-17(7-11)29-20(13(21)9-25-29)27-19(26-16)18-14(22)3-2-4-15(18)23/h2-10H,1H3,(H,26,27)
InChIKeyOCLLBULFYVKYRT-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.71
Rot. Bonds2

About 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine

3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine (PubChem CID 171069197) has the molecular formula C20H13ClF2N6 and a molecular weight of 410.82 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
PubChem CID171069197
Molecular FormulaC20H13ClF2N6
Molecular Weight410.82 g/mol
Exact Mass410.09
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine
SMILESCn1cc(-c2ccc3c(c2)-n2ncc(Cl)c2N=C(c2c(F)cccc2F)N3)cn1
InChIInChI=1S/C20H13ClF2N6/c1-28-10-12(8-24-28)11-5-6-16-17(7-11)29-20(13(21)9-25-29)27-19(26-16)18-14(22)3-2-4-15(18)23/h2-10H,1H3,(H,26,27)
InChIKeyOCLLBULFYVKYRT-UHFFFAOYSA-N
XLogP4.71
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine 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)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine (CID 171069197) is 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine is Cn1cc(-c2ccc3c(c2)-n2ncc(Cl)c2N=C(c2c(F)cccc2F)N3)cn1.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
The InChIKey is OCLLBULFYVKYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N6/c1-28-10-12(8-24-28)11-5-6-16-17(7-11)29-20(13(21)9-25-29)27-19(26-16)18-14(22)3-2-4-15(18)23/h2-10H,1H3,(H,26,27).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine?
3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine has a molecular weight of 410.82 g/mol, XLogP of 4.71, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(2,6-difluorophenyl)-9-(1-methylpyrazol-4-yl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine is sourced from PubChem (CID 171069197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).