N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide

C23H22N4O2S — CID 55482102

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
SMILESCc1c(NC(=O)CCSc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N4O2S/c1-16-22(23(29)27(26(16)2)18-9-4-3-5-10-18)25-20(28)14-15-30-21-13-12-17-8-6-7-11-19(17)24-21/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyITYJIBBGIXNEHN-UHFFFAOYSA-N
MW418.52 g/mol
LogP4.15
Rot. Bonds6

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide (PubChem CID 55482102) has the molecular formula C23H22N4O2S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
PubChem CID55482102
Molecular FormulaC23H22N4O2S
Molecular Weight418.52 g/mol
Exact Mass418.15
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide
SMILESCc1c(NC(=O)CCSc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C23H22N4O2S/c1-16-22(23(29)27(26(16)2)18-9-4-3-5-10-18)25-20(28)14-15-30-21-13-12-17-8-6-7-11-19(17)24-21/h3-13H,14-15H2,1-2H3,(H,25,28)
InChIKeyITYJIBBGIXNEHN-UHFFFAOYSA-N
XLogP4.15
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
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3-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
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3-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 46683467
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4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide (CID 55482102) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide is Cc1c(NC(=O)CCSc2ccc3ccccc3n2)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide?
The InChIKey is ITYJIBBGIXNEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2S/c1-16-22(23(29)27(26(16)2)18-9-4-3-5-10-18)25-20(28)14-15-30-21-13-12-17-8-6-7-11-19(17)24-21/h3-13H,14-15H2,1-2H3,(H,25,28).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide has a molecular weight of 418.52 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-quinolin-2-ylsulfanylpropanamide is sourced from PubChem (CID 55482102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).