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

C20H16ClF2N5O — CID 171069220

IUPAC3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C20H16ClF2N5O/c1-10(2)25-20(29)11-6-7-15-16(8-11)28-19(12(21)9-24-28)27-18(26-15)17-13(22)4-3-5-14(17)23/h3-10H,1-2H3,(H,25,29)(H,26,27)
InChIKeyLUEYGKNRIWPGKW-UHFFFAOYSA-N
MW415.83 g/mol
LogP4.45
Rot. Bonds3

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

3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069220) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069220
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCC(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C20H16ClF2N5O/c1-10(2)25-20(29)11-6-7-15-16(8-11)28-19(12(21)9-24-28)27-18(26-15)17-13(22)4-3-5-14(17)23/h3-10H,1-2H3,(H,25,29)(H,26,27)
InChIKeyLUEYGKNRIWPGKW-UHFFFAOYSA-N
XLogP4.45
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.45
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)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069220) is 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is CC(C)NC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is LUEYGKNRIWPGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c1-10(2)25-20(29)11-6-7-15-16(8-11)28-19(12(21)9-24-28)27-18(26-15)17-13(22)4-3-5-14(17)23/h3-10H,1-2H3,(H,25,29)(H,26,27).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 415.83 g/mol, XLogP of 4.45, 3 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)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).