5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C18H16ClFN4O2S — CID 53165248

IUPAC5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc(F)cc1Cl)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C18H16ClFN4O2S/c19-16-9-14(20)4-5-18(16)27(25,26)23-7-2-8-24-15(12-23)10-17(22-24)13-3-1-6-21-11-13/h1,3-6,9-11H,2,7-8,12H2
InChIKeyCNBWXFGFQCVQBW-UHFFFAOYSA-N
MW406.87 g/mol
LogP3.33
Rot. Bonds3

About 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 53165248) has the molecular formula C18H16ClFN4O2S and a molecular weight of 406.87 g/mol. Its IUPAC name is 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID53165248
Molecular FormulaC18H16ClFN4O2S
Molecular Weight406.87 g/mol
Exact Mass406.07
IUPAC Name5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESO=S(=O)(c1ccc(F)cc1Cl)N1CCCn2nc(-c3cccnc3)cc2C1
InChIInChI=1S/C18H16ClFN4O2S/c19-16-9-14(20)4-5-18(16)27(25,26)23-7-2-8-24-15(12-23)10-17(22-24)13-3-1-6-21-11-13/h1,3-6,9-11H,2,7-8,12H2
InChIKeyCNBWXFGFQCVQBW-UHFFFAOYSA-N
XLogP3.33
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.87
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 53165248) is 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is O=S(=O)(c1ccc(F)cc1Cl)N1CCCn2nc(-c3cccnc3)cc2C1.
What is the InChIKey of 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is CNBWXFGFQCVQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O2S/c19-16-9-14(20)4-5-18(16)27(25,26)23-7-2-8-24-15(12-23)10-17(22-24)13-3-1-6-21-11-13/h1,3-6,9-11H,2,7-8,12H2.
What are the key properties of 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 406.87 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-fluorophenyl)sulfonyl-2-pyridin-3-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 53165248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).