N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide

C18H24ClN3O2S — CID 143618486

IUPACN-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide
SMILESCCC(C)c1nn(C)c(NC(=O)C(C)(C)Sc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H24ClN3O2S/c1-6-11(2)14-15(23)16(22(5)21-14)20-17(24)18(3,4)25-13-9-7-12(19)8-10-13/h7-11,23H,6H2,1-5H3,(H,20,24)
InChIKeyCAKIRZIJIJKBGK-UHFFFAOYSA-N
MW381.93 g/mol
LogP4.80
Rot. Bonds6

About N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide

N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide (PubChem CID 143618486) has the molecular formula C18H24ClN3O2S and a molecular weight of 381.93 g/mol. Its IUPAC name is N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide.

Molecular Properties

Compound NameN-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide
PubChem CID143618486
Molecular FormulaC18H24ClN3O2S
Molecular Weight381.93 g/mol
Exact Mass381.13
IUPAC NameN-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide
SMILESCCC(C)c1nn(C)c(NC(=O)C(C)(C)Sc2ccc(Cl)cc2)c1O
InChIInChI=1S/C18H24ClN3O2S/c1-6-11(2)14-15(23)16(22(5)21-14)20-17(24)18(3,4)25-13-9-7-12(19)8-10-13/h7-11,23H,6H2,1-5H3,(H,20,24)
InChIKeyCAKIRZIJIJKBGK-UHFFFAOYSA-N
XLogP4.80
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.93
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide?
The IUPAC name of N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide (CID 143618486) is N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide.
What is the SMILES notation for N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide?
The canonical SMILES for N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide is CCC(C)c1nn(C)c(NC(=O)C(C)(C)Sc2ccc(Cl)cc2)c1O.
What is the InChIKey of N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide?
The InChIKey is CAKIRZIJIJKBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2S/c1-6-11(2)14-15(23)16(22(5)21-14)20-17(24)18(3,4)25-13-9-7-12(19)8-10-13/h7-11,23H,6H2,1-5H3,(H,20,24).
What are the key properties of N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide?
N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide has a molecular weight of 381.93 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-butan-2-yl-4-hydroxy-1-methylpyrazol-5-yl)-2-(4-chlorophenyl)sulfanyl-2-methylpropanamide is sourced from PubChem (CID 143618486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).