N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide

C12H21N3O2S — CID 103798865

IUPACN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H21N3O2S/c1-7(10(6-16)18-5)13-12(17)11-8(2)14-15(4)9(11)3/h7,10,16H,6H2,1-5H3,(H,13,17)
InChIKeyIRDAXYMDXJTWKD-UHFFFAOYSA-N
MW271.39 g/mol
LogP0.88
Rot. Bonds5

About N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide (PubChem CID 103798865) has the molecular formula C12H21N3O2S and a molecular weight of 271.39 g/mol. Its IUPAC name is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
PubChem CID103798865
Molecular FormulaC12H21N3O2S
Molecular Weight271.39 g/mol
Exact Mass271.14
IUPAC NameN-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
SMILESCSC(CO)C(C)NC(=O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H21N3O2S/c1-7(10(6-16)18-5)13-12(17)11-8(2)14-15(4)9(11)3/h7,10,16H,6H2,1-5H3,(H,13,17)
InChIKeyIRDAXYMDXJTWKD-UHFFFAOYSA-N
XLogP0.88
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2-methylpyrazole-3-carboxamide
CID 103801486
N-but-3-yn-2-yl-1,3,5-trimethylpyrazole-4-carboxamide
CID 114389977
2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]-3,6-dimethylbenzoic acid
CID 106155702
N-(5-chloropentan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114305784
(E)-3-(5-chloro-1,3-dimethylpyrazol-4-yl)-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)prop-2-enamide
CID 103798852
1,3,5-trimethyl-N-[(2S)-4-oxo-4-phenylbutan-2-yl]pyrazole-4-carboxamide
CID 97065090
N-(1-aminobutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 63754459
N-[(2S,3R)-4-hydroxy-3-methylsulfanylbutan-2-yl]-2,4-dimethylquinoline-3-carboxamide
CID 129432534
4-amino-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1-methylpyrrole-2-carboxamide
CID 106152545
2-methyl-6-[(1,3,5-trimethylpyrazole-4-carbonyl)amino]heptanoic acid
CID 65285303
N-hydroxy-1,3,5-trimethylpyrazole-4-carboxamide
CID 28742914
N-(2-bromopropyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 114308682

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The IUPAC name of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide (CID 103798865) is N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide.
What is the SMILES notation for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The canonical SMILES for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide is CSC(CO)C(C)NC(=O)c1c(C)nn(C)c1C.
What is the InChIKey of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
The InChIKey is IRDAXYMDXJTWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2S/c1-7(10(6-16)18-5)13-12(17)11-8(2)14-15(4)9(11)3/h7,10,16H,6H2,1-5H3,(H,13,17).
What are the key properties of N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide?
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide has a molecular weight of 271.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-1,3,5-trimethylpyrazole-4-carboxamide is sourced from PubChem (CID 103798865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).