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

C18H11ClF2N4O2 — CID 171069227

IUPACmethyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H11ClF2N4O2/c1-27-18(26)9-5-6-13-14(7-9)25-17(10(19)8-22-25)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24)
InChIKeyYRMCAGLHOIHIAK-UHFFFAOYSA-N
MW388.76 g/mol
LogP4.09
Rot. Bonds2

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

methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate (PubChem CID 171069227) has the molecular formula C18H11ClF2N4O2 and a molecular weight of 388.76 g/mol. Its IUPAC name is methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate
PubChem CID171069227
Molecular FormulaC18H11ClF2N4O2
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Namemethyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate
SMILESCOC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2
InChIInChI=1S/C18H11ClF2N4O2/c1-27-18(26)9-5-6-13-14(7-9)25-17(10(19)8-22-25)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24)
InChIKeyYRMCAGLHOIHIAK-UHFFFAOYSA-N
XLogP4.09
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-(1-(4-fluorophenyl)-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-5(4H)-yl)acetamido)benzoate
CID 16798509
Methyl 4-[[amino-[1-benzyl-5-(3,3,3-trifluoroprop-1-en-2-ylamino)pyrazol-4-yl]methylidene]amino]benzoate
CID 68352118
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylic acid
CID 171069148
3-chloro-5-(2,6-difluorophenyl)-N-hydroxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069166
3-chloro-5-(2,6-difluorophenyl)-N-(2-methoxyethyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069179
3-chloro-5-(2,6-difluorophenyl)-N-methyl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069193
3-chloro-5-(2,6-difluorophenyl)-N-methoxy-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069210
3-chloro-5-(2,6-difluorophenyl)-N-propan-2-yl-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069220
Methyl 5-chloro-8-(2,6-difluorophenyl)-2,3,7,9,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,7,11,13-hexaene-13-carboxylate
CID 171069223
N-tert-butyl-3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069238
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carbonyl chloride
CID 171069244
3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxamide
CID 171069250

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate?
The IUPAC name of methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate (CID 171069227) is methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate.
What is the SMILES notation for methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate?
The canonical SMILES for methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate is COC(=O)c1ccc2c(c1)-n1ncc(Cl)c1N=C(c1c(F)cccc1F)N2.
What is the InChIKey of methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate?
The InChIKey is YRMCAGLHOIHIAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O2/c1-27-18(26)9-5-6-13-14(7-9)25-17(10(19)8-22-25)24-16(23-13)15-11(20)3-2-4-12(15)21/h2-8H,1H3,(H,23,24).
What are the key properties of methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate?
methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate has a molecular weight of 388.76 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-(2,6-difluorophenyl)-6H-pyrazolo[1,5-a][1,3,5]benzotriazepine-9-carboxylate is sourced from PubChem (CID 171069227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).