4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one

C22H22N2O3 — CID 58399394

IUPAC4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N2O3/c25-15-16-6-8-17(9-7-16)20-14-21(22(27)12-10-19(26)11-13-22)23-24(20)18-4-2-1-3-5-18/h1-9,14,25,27H,10-13,15H2
InChIKeyKTPWOVYTRARZOT-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.36
Rot. Bonds4

About 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one

4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one (PubChem CID 58399394) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one.

Molecular Properties

Compound Name4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one
PubChem CID58399394
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccccc3)n2)CC1
InChIInChI=1S/C22H22N2O3/c25-15-16-6-8-17(9-7-16)20-14-21(22(27)12-10-19(26)11-13-22)23-24(20)18-4-2-1-3-5-18/h1-9,14,25,27H,10-13,15H2
InChIKeyKTPWOVYTRARZOT-UHFFFAOYSA-N
XLogP3.36
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one?
The IUPAC name of 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one (CID 58399394) is 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one.
What is the SMILES notation for 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one?
The canonical SMILES for 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one is O=C1CCC(O)(c2cc(-c3ccc(CO)cc3)n(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one?
The InChIKey is KTPWOVYTRARZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c25-15-16-6-8-17(9-7-16)20-14-21(22(27)12-10-19(26)11-13-22)23-24(20)18-4-2-1-3-5-18/h1-9,14,25,27H,10-13,15H2.
What are the key properties of 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one?
4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one has a molecular weight of 362.43 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[5-[4-(hydroxymethyl)phenyl]-1-phenylpyrazol-3-yl]cyclohexan-1-one is sourced from PubChem (CID 58399394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).