3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide

C20H19FN4O3S — CID 86890472

IUPAC3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(-n3cccn3)c(F)c2)C1
InChIInChI=1S/C20H19FN4O3S/c1-29(27,28)24-11-8-16-15(13-24)4-2-5-18(16)23-20(26)14-6-7-19(17(21)12-14)25-10-3-9-22-25/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,26)
InChIKeyBCOKBZYPXFUJCD-UHFFFAOYSA-N
MW414.46 g/mol
LogP2.58
Rot. Bonds4

About 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide

3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide (PubChem CID 86890472) has the molecular formula C20H19FN4O3S and a molecular weight of 414.46 g/mol. Its IUPAC name is 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound Name3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
PubChem CID86890472
Molecular FormulaC20H19FN4O3S
Molecular Weight414.46 g/mol
Exact Mass414.12
IUPAC Name3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide
SMILESCS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(-n3cccn3)c(F)c2)C1
InChIInChI=1S/C20H19FN4O3S/c1-29(27,28)24-11-8-16-15(13-24)4-2-5-18(16)23-20(26)14-6-7-19(17(21)12-14)25-10-3-9-22-25/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,26)
InChIKeyBCOKBZYPXFUJCD-UHFFFAOYSA-N
XLogP2.58
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-pyrazol-1-ylbenzamide
CID 126809638
2-(4-fluorophenyl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1,3-thiazole-4-carboxamide
CID 86878454
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-phenylmethoxybenzamide
CID 86878500
4-(3-methyl-1,2,4-oxadiazol-5-yl)-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)benzamide
CID 86878423
N-(2-ethylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-methylimidazo[1,5-a]pyridine-6-carboxamide
CID 126806060
5-[(3-fluoro-4-pyrazol-1-ylbenzoyl)amino]thiophene-3-carboxylic acid
CID 139010552
2-[(4-chlorophenyl)methylsulfanyl]-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 86878479
3,4,7-trimethyl-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-benzofuran-2-carboxamide
CID 86878385
3,4-difluoro-N-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26725502
4-ethyl-N-(3-fluoro-4-pyrazol-1-ylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 55818962
N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
CID 86883506
1-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-3-(2-phenylbutan-2-yl)urea
CID 86899650

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide?
The IUPAC name of 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide (CID 86890472) is 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide?
The canonical SMILES for 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide is CS(=O)(=O)N1CCc2c(cccc2NC(=O)c2ccc(-n3cccn3)c(F)c2)C1.
What is the InChIKey of 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide?
The InChIKey is BCOKBZYPXFUJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3S/c1-29(27,28)24-11-8-16-15(13-24)4-2-5-18(16)23-20(26)14-6-7-19(17(21)12-14)25-10-3-9-22-25/h2-7,9-10,12H,8,11,13H2,1H3,(H,23,26).
What are the key properties of 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide?
3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide has a molecular weight of 414.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-(2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-5-yl)-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 86890472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).