3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide

C24H23ClN4OS — CID 20863128

IUPAC3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)c1
InChIInChI=1S/C24H23ClN4OS/c1-15-21(11-12-24(30)27-19-5-4-6-20(13-19)31-3)16(2)29-23(26-15)14-22(28-29)17-7-9-18(25)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,27,30)
InChIKeyIVYDPEGOBAOZAH-UHFFFAOYSA-N
MW451.00 g/mol
LogP5.96
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide

3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide (PubChem CID 20863128) has the molecular formula C24H23ClN4OS and a molecular weight of 451.00 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide
PubChem CID20863128
Molecular FormulaC24H23ClN4OS
Molecular Weight451.00 g/mol
Exact Mass450.13
IUPAC Name3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide
SMILESCSc1cccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)c1
InChIInChI=1S/C24H23ClN4OS/c1-15-21(11-12-24(30)27-19-5-4-6-20(13-19)31-3)16(2)29-23(26-15)14-22(28-29)17-7-9-18(25)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,27,30)
InChIKeyIVYDPEGOBAOZAH-UHFFFAOYSA-N
XLogP5.96
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.00
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 20863138
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 20863134
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(2-ethoxyphenyl)propanamide
CID 20863084
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(1-phenylethyl)propanamide
CID 20863104
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-cyclopentylpropanamide
CID 20863074
N-[(4-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 20863172
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-N-(4-ethylphenyl)propanamide
CID 20862942
3-[2-(2-amino-2-oxoethyl)sulfanyl-4,6-dimethylpyrimidin-5-yl]-N-(3-methylsulfanylphenyl)propanamide
CID 17407813
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20862959
N-(2,3-dimethylphenyl)-3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 20862983
[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
3-(2,4-dichlorophenyl)-N-(3-methylsulfanylphenyl)propanamide
CID 100606198

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide (CID 20863128) is 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide is CSc1cccc(NC(=O)CCc2c(C)nc3cc(-c4ccc(Cl)cc4)nn3c2C)c1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide?
The InChIKey is IVYDPEGOBAOZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4OS/c1-15-21(11-12-24(30)27-19-5-4-6-20(13-19)31-3)16(2)29-23(26-15)14-22(28-29)17-7-9-18(25)10-8-17/h4-10,13-14H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide?
3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide has a molecular weight of 451.00 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-methylsulfanylphenyl)propanamide is sourced from PubChem (CID 20863128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).