4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole

C16H20N2O2S — CID 86781044

IUPAC4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole
SMILESO=S(Cc1cnn(-c2ccccc2)c1)CC1CCOCC1
InChIInChI=1S/C16H20N2O2S/c19-21(12-14-6-8-20-9-7-14)13-15-10-17-18(11-15)16-4-2-1-3-5-16/h1-5,10-11,14H,6-9,12-13H2
InChIKeyJMIMIAQUZIIFOU-UHFFFAOYSA-N
MW304.41 g/mol
LogP2.55
Rot. Bonds5

About 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole

4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole (PubChem CID 86781044) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole.

Molecular Properties

Compound Name4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole
PubChem CID86781044
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole
SMILESO=S(Cc1cnn(-c2ccccc2)c1)CC1CCOCC1
InChIInChI=1S/C16H20N2O2S/c19-21(12-14-6-8-20-9-7-14)13-15-10-17-18(11-15)16-4-2-1-3-5-16/h1-5,10-11,14H,6-9,12-13H2
InChIKeyJMIMIAQUZIIFOU-UHFFFAOYSA-N
XLogP2.55
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(S)-(4-phenylphenyl)methylsulfinyl]methyl]oxane
CID 97243520
4-(oxan-4-ylmethoxy)-1-phenylpyrazole
CID 117233853
2-(oxan-4-yl)-1-(1-phenylpyrazol-4-yl)ethanol
CID 65150583
2-(oxan-4-yl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 105138644
1-phenyl-4-[[(R)-[(1R)-1-phenylpropyl]sulfinyl]methyl]pyrazole
CID 97025916
4-[(3-methoxyphenyl)methylsulfinylmethyl]-1-phenylpyrazole
CID 75426285
N-(oxolan-3-ylmethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 81328589
4-[[(S)-(2-methoxyphenyl)sulfinyl]methyl]-1-phenylpyrazole
CID 97000917
3-[[(1-phenylpyrazol-4-yl)methylamino]methyl]cyclopentan-1-ol
CID 103270639
1-[(2R)-oxan-2-yl]-N-[(1-phenylpyrazol-4-yl)methyl]methanesulfonamide
CID 95307548
4-[(3R)-oxolan-3-yl]-1-[2-(1-phenylpyrazol-4-yl)ethyl]triazole
CID 97126547
2,6-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidin-1-amine
CID 83009169

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole?
The IUPAC name of 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole (CID 86781044) is 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole.
What is the SMILES notation for 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole?
The canonical SMILES for 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole is O=S(Cc1cnn(-c2ccccc2)c1)CC1CCOCC1.
What is the InChIKey of 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole?
The InChIKey is JMIMIAQUZIIFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c19-21(12-14-6-8-20-9-7-14)13-15-10-17-18(11-15)16-4-2-1-3-5-16/h1-5,10-11,14H,6-9,12-13H2.
What are the key properties of 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole?
4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole has a molecular weight of 304.41 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-4-ylmethylsulfinylmethyl)-1-phenylpyrazole is sourced from PubChem (CID 86781044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).