[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol

C18H18N2O3S — CID 110005750

IUPAC[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol
SMILESO=S(=O)(Cc1ccc(CO)cc1)Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H18N2O3S/c21-12-15-6-8-16(9-7-15)13-24(22,23)14-17-10-11-20(19-17)18-4-2-1-3-5-18/h1-11,21H,12-14H2
InChIKeyFVWGABMRKFMCHU-UHFFFAOYSA-N
MW342.42 g/mol
LogP2.48
Rot. Bonds6

About [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol

[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol (PubChem CID 110005750) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol
PubChem CID110005750
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Name[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol
SMILESO=S(=O)(Cc1ccc(CO)cc1)Cc1ccn(-c2ccccc2)n1
InChIInChI=1S/C18H18N2O3S/c21-12-15-6-8-16(9-7-15)13-24(22,23)14-17-10-11-20(19-17)18-4-2-1-3-5-18/h1-11,21H,12-14H2
InChIKeyFVWGABMRKFMCHU-UHFFFAOYSA-N
XLogP2.48
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The IUPAC name of [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol (CID 110005750) is [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol.
What is the SMILES notation for [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The canonical SMILES for [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol is O=S(=O)(Cc1ccc(CO)cc1)Cc1ccn(-c2ccccc2)n1.
What is the InChIKey of [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
The InChIKey is FVWGABMRKFMCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c21-12-15-6-8-16(9-7-15)13-24(22,23)14-17-10-11-20(19-17)18-4-2-1-3-5-18/h1-11,21H,12-14H2.
What are the key properties of [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol?
[4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol has a molecular weight of 342.42 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenylpyrazol-3-yl)methylsulfonylmethyl]phenyl]methanol is sourced from PubChem (CID 110005750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).