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

C20H16ClF2N5O2 — CID 171069179

IUPAC3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C20H16ClF2N5O2/c1-30-8-7-24-20(29)11-5-6-15-16(9-11)28-19(12(21)10-25-28)27-18(26-15)17-13(22)3-2-4-14(17)23/h2-6,9-10H,7-8H2,1H3,(H,24,29)(H,26,27)
InChIKeyNDUPMNGUSBERFA-UHFFFAOYSA-N
MW431.83 g/mol
LogP3.68
Rot. Bonds5

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

3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069179) has the molecular formula C20H16ClF2N5O2 and a molecular weight of 431.83 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069179
Molecular FormulaC20H16ClF2N5O2
Molecular Weight431.83 g/mol
Exact Mass431.10
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCOCCNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C20H16ClF2N5O2/c1-30-8-7-24-20(29)11-5-6-15-16(9-11)28-19(12(21)10-25-28)27-18(26-15)17-13(22)3-2-4-14(17)23/h2-6,9-10H,7-8H2,1H3,(H,24,29)(H,26,27)
InChIKeyNDUPMNGUSBERFA-UHFFFAOYSA-N
XLogP3.68
TPSA80.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.83
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069179) is 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is COCCNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is NDUPMNGUSBERFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O2/c1-30-8-7-24-20(29)11-5-6-15-16(9-11)28-19(12(21)10-25-28)27-18(26-15)17-13(22)3-2-4-14(17)23/h2-6,9-10H,7-8H2,1H3,(H,24,29)(H,26,27).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 431.83 g/mol, XLogP of 3.68, 5 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-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).