3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole

C16H17N3OS — CID 86911428

IUPAC3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-16(13(2)20-18-12)11-21-10-14-4-6-15(7-5-14)19-9-3-8-17-19/h3-9H,10-11H2,1-2H3
InChIKeyMICIYTOXUMEIRE-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.91
Rot. Bonds5

About 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole

3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole (PubChem CID 86911428) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole
PubChem CID86911428
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole
SMILESCc1noc(C)c1CSCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H17N3OS/c1-12-16(13(2)20-18-12)11-21-10-14-4-6-15(7-5-14)19-9-3-8-17-19/h3-9H,10-11H2,1-2H3
InChIKeyMICIYTOXUMEIRE-UHFFFAOYSA-N
XLogP3.91
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 30377907
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N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-pyrazol-1-ylphenyl)ethanamine
CID 75442926
1-(4-prop-2-enylphenyl)pyrazole
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2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanylmethyl]benzoic acid
CID 82178409
5-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-pyrazol-1-ylaniline
CID 60942798
(4-pyrazol-1-ylphenyl)methyl N'-propan-2-ylcarbamimidothioate;hydrochloride
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1-(4-pyrazol-1-ylphenyl)propan-2-ol
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N-[(3-methylphenyl)methyl]-1-(4-pyrazol-1-ylphenyl)methanamine
CID 43768777
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 7922368
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]-N-[3-(imidazol-1-ylmethyl)phenyl]acetamide
CID 39030386

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The IUPAC name of 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole (CID 86911428) is 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole.
What is the SMILES notation for 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The canonical SMILES for 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole is Cc1noc(C)c1CSCc1ccc(-n2cccn2)cc1.
What is the InChIKey of 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole?
The InChIKey is MICIYTOXUMEIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-16(13(2)20-18-12)11-21-10-14-4-6-15(7-5-14)19-9-3-8-17-19/h3-9H,10-11H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole?
3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole has a molecular weight of 299.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-pyrazol-1-ylphenyl)methylsulfanylmethyl]-1,2-oxazole is sourced from PubChem (CID 86911428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).