1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol

C16H22N2O2S — CID 114644262

IUPAC1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol
SMILESCOc1cnn(C(C)C)c1C(O)CSc1cccc(C)c1
InChIInChI=1S/C16H22N2O2S/c1-11(2)18-16(15(20-4)9-17-18)14(19)10-21-13-7-5-6-12(3)8-13/h5-9,11,14,19H,10H2,1-4H3
InChIKeyFXPPIXVQZKHNTC-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.61
Rot. Bonds6

About 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol

1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol (PubChem CID 114644262) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol.

Molecular Properties

Compound Name1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol
PubChem CID114644262
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC Name1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol
SMILESCOc1cnn(C(C)C)c1C(O)CSc1cccc(C)c1
InChIInChI=1S/C16H22N2O2S/c1-11(2)18-16(15(20-4)9-17-18)14(19)10-21-13-7-5-6-12(3)8-13/h5-9,11,14,19H,10H2,1-4H3
InChIKeyFXPPIXVQZKHNTC-UHFFFAOYSA-N
XLogP3.61
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(4-bromo-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethyl]hydrazine
CID 105237087
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3,3-dimethylbutan-1-ol
CID 114635721
1-(3-methylphenyl)sulfanylpropan-2-ol
CID 61244165
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-3-phenoxypropan-1-ol
CID 114642899
2-(4-chlorophenyl)-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanol
CID 114642942
2-(4-bromophenyl)sulfanyl-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)ethanamine
CID 114656012
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-pyridin-2-ylethanol
CID 114642980
(4-methoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634045
2-(3-methylphenyl)sulfanyl-1-thiophen-3-ylethanol
CID 66086004
(2,6-dichlorophenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanol
CID 114634463
2-ethyl-2-methoxy-1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)butan-1-ol
CID 114645769
(3-ethoxyphenyl)-(4-methoxy-1-propan-2-ylpyrazol-5-yl)methanamine
CID 114646162

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol?
The IUPAC name of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol (CID 114644262) is 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol.
What is the SMILES notation for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol?
The canonical SMILES for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol is COc1cnn(C(C)C)c1C(O)CSc1cccc(C)c1.
What is the InChIKey of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol?
The InChIKey is FXPPIXVQZKHNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-11(2)18-16(15(20-4)9-17-18)14(19)10-21-13-7-5-6-12(3)8-13/h5-9,11,14,19H,10H2,1-4H3.
What are the key properties of 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol?
1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol has a molecular weight of 306.43 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-1-propan-2-ylpyrazol-5-yl)-2-(3-methylphenyl)sulfanylethanol is sourced from PubChem (CID 114644262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).