4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one

C22H21FN2O2 — CID 58399342

IUPAC4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESCc1ccc(-c2cc(C3(O)CCC(=O)CC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2/c1-15-2-4-16(5-3-15)20-14-21(22(27)12-10-19(26)11-13-22)24-25(20)18-8-6-17(23)7-9-18/h2-9,14,27H,10-13H2,1H3
InChIKeyPYTOKCIHWHHIQU-UHFFFAOYSA-N
MW364.42 g/mol
LogP4.32
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one

4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one (PubChem CID 58399342) has the molecular formula C22H21FN2O2 and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
PubChem CID58399342
Molecular FormulaC22H21FN2O2
Molecular Weight364.42 g/mol
Exact Mass364.16
IUPAC Name4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESCc1ccc(-c2cc(C3(O)CCC(=O)CC3)nn2-c2ccc(F)cc2)cc1
InChIInChI=1S/C22H21FN2O2/c1-15-2-4-16(5-3-15)20-14-21(22(27)12-10-19(26)11-13-22)24-25(20)18-8-6-17(23)7-9-18/h2-9,14,27H,10-13H2,1H3
InChIKeyPYTOKCIHWHHIQU-UHFFFAOYSA-N
XLogP4.32
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one (CID 58399342) is 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one is Cc1ccc(-c2cc(C3(O)CCC(=O)CC3)nn2-c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The InChIKey is PYTOKCIHWHHIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O2/c1-15-2-4-16(5-3-15)20-14-21(22(27)12-10-19(26)11-13-22)24-25(20)18-8-6-17(23)7-9-18/h2-9,14,27H,10-13H2,1H3.
What are the key properties of 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one has a molecular weight of 364.42 g/mol, XLogP of 4.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 58399342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).