(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

C14H22N4OS — CID 96528895

IUPAC(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCSC1=NCCN1C(=O)[C@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C14H22N4OS/c1-9(8-12-10(2)16-17(4)11(12)3)13(19)18-7-6-15-14(18)20-5/h9H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyCYNPKEZMCCTNTR-SECBINFHSA-N
MW294.42 g/mol
LogP1.78
Rot. Bonds3

About (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one

(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (PubChem CID 96528895) has the molecular formula C14H22N4OS and a molecular weight of 294.42 g/mol. Its IUPAC name is (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.

Molecular Properties

Compound Name(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
PubChem CID96528895
Molecular FormulaC14H22N4OS
Molecular Weight294.42 g/mol
Exact Mass294.15
IUPAC Name(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
SMILESCSC1=NCCN1C(=O)[C@H](C)Cc1c(C)nn(C)c1C
InChIInChI=1S/C14H22N4OS/c1-9(8-12-10(2)16-17(4)11(12)3)13(19)18-7-6-15-14(18)20-5/h9H,6-8H2,1-5H3/t9-/m1/s1
InChIKeyCYNPKEZMCCTNTR-SECBINFHSA-N
XLogP1.78
TPSA50.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.42
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 71862164
(3R)-1-[(2S)-2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124692021
2-[methyl-[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]propanoic acid
CID 119209411
(2S)-2-methyl-N-(1-methylpiperidin-4-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 95778785
4-[methyl-[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119173238
2-[1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]cyclopropane-1-carboxylic acid
CID 112718318
3-methyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170294
2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propane-1-thiol
CID 83930049
2-cyclopropyl-2-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]acetic acid
CID 119213844
4-[[2-methyl-3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]amino]butanoic acid
CID 119170957
1-(1,3,5-trimethylpyrazol-4-yl)propan-2-amine
CID 23005892
2-methyl-N-(3-piperazin-1-ylpropyl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide;dihydrochloride
CID 119394606

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The IUPAC name of (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one (CID 96528895) is (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one.
What is the SMILES notation for (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The canonical SMILES for (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is CSC1=NCCN1C(=O)[C@H](C)Cc1c(C)nn(C)c1C.
What is the InChIKey of (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
The InChIKey is CYNPKEZMCCTNTR-SECBINFHSA-N. The full InChI is InChI=1S/C14H22N4OS/c1-9(8-12-10(2)16-17(4)11(12)3)13(19)18-7-6-15-14(18)20-5/h9H,6-8H2,1-5H3/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one?
(2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one has a molecular weight of 294.42 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-1-(2-methylsulfanyl-4,5-dihydroimidazol-1-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 96528895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).