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

C18H12ClF2N5O — CID 171069193

IUPAC3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H12ClF2N5O/c1-22-18(27)9-5-6-13-14(7-9)26-17(10(19)8-23-26)25-16(24-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,22,27)(H,24,25)
InChIKeyDCATVODKSYDZQQ-UHFFFAOYSA-N
MW387.78 g/mol
LogP3.67
Rot. Bonds2

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

3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (PubChem CID 171069193) has the molecular formula C18H12ClF2N5O and a molecular weight of 387.78 g/mol. Its IUPAC name is 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.

Molecular Properties

Compound Name3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
PubChem CID171069193
Molecular FormulaC18H12ClF2N5O
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC Name3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
SMILESCNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H12ClF2N5O/c1-22-18(27)9-5-6-13-14(7-9)26-17(10(19)8-23-26)25-16(24-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,22,27)(H,24,25)
InChIKeyDCATVODKSYDZQQ-UHFFFAOYSA-N
XLogP3.67
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 53.67
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-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The IUPAC name of 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide (CID 171069193) is 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide.
What is the SMILES notation for 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The canonical SMILES for 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is CNC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
The InChIKey is DCATVODKSYDZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N5O/c1-22-18(27)9-5-6-13-14(7-9)26-17(10(19)8-23-26)25-16(24-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,22,27)(H,24,25).
What are the key properties of 3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide?
3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide has a molecular weight of 387.78 g/mol, XLogP of 3.67, 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)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide is sourced from PubChem (CID 171069193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).