2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide

C18H13F3N4OS — CID 3946399

IUPAC2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N4OS/c19-11-5-6-13(17(21)16(11)20)23-15(26)9-27-18-24-12-4-2-1-3-10(12)14-7-8-22-25(14)18/h1-6,8,14H,7,9H2,(H,23,26)
InChIKeyWUELLOVSFJWRJF-UHFFFAOYSA-N
MW390.39 g/mol
LogP4.21
Rot. Bonds3

About 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide

2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide (PubChem CID 3946399) has the molecular formula C18H13F3N4OS and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide.

Molecular Properties

Compound Name2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
PubChem CID3946399
Molecular FormulaC18H13F3N4OS
Molecular Weight390.39 g/mol
Exact Mass390.08
IUPAC Name2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide
SMILESO=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H13F3N4OS/c19-11-5-6-13(17(21)16(11)20)23-15(26)9-27-18-24-12-4-2-1-3-10(12)14-7-8-22-25(14)18/h1-6,8,14H,7,9H2,(H,23,26)
InChIKeyWUELLOVSFJWRJF-UHFFFAOYSA-N
XLogP4.21
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2-cyanophenyl)acetamide
CID 3904691
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2-chloro-4-fluorophenyl)acetamide
CID 4779618
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 4876964
4-[[2-(1,10b-Dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)acetyl]amino]benzamide
CID 3379244
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3-dimethylcyclohexyl)acetamide
CID 4203296
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2-methylcyclohexyl)acetamide
CID 4291543
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,4-dimethylphenyl)acetamide
CID 4779719
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(1-cyanocyclohexyl)propanamide
CID 16313206
N-[2-(4-fluorophenyl)ethyl]-2-[(6-methyl-1-phenyl-3a,7a-dihydropyrazolo[3,4-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 3334100
N-(2,4-difluorophenyl)-2-(3-methyl-4-methylidenequinazolin-2-yl)sulfanylacetamide
CID 8891275
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3-dihydro-1H-inden-5-yl)acetamide
CID 4779775
N-[(4-fluorophenyl)methyl]-2-[(3-methyl-2-oxo-[1,2,4]triazino[2,3-c]quinazolin-6-yl)sulfanyl]acetamide
CID 47082788

Frequently Asked Questions

What is the IUPAC name of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide?
The IUPAC name of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide (CID 3946399) is 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide.
What is the SMILES notation for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide?
The canonical SMILES for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide is O=C(CSC1=Nc2ccccc2C2CC=NN12)Nc1ccc(F)c(F)c1F.
What is the InChIKey of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide?
The InChIKey is WUELLOVSFJWRJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS/c19-11-5-6-13(17(21)16(11)20)23-15(26)9-27-18-24-12-4-2-1-3-10(12)14-7-8-22-25(14)18/h1-6,8,14H,7,9H2,(H,23,26).
What are the key properties of 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide?
2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide has a molecular weight of 390.39 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,10b-dihydropyrazolo[1,5-c]quinazolin-5-ylsulfanyl)-N-(2,3,4-trifluorophenyl)acetamide is sourced from PubChem (CID 3946399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).