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

C21H18ClFN2O2 — CID 58399366

IUPAC4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H18ClFN2O2/c22-15-3-7-17(8-4-15)25-19(14-1-5-16(23)6-2-14)13-20(24-25)21(27)11-9-18(26)10-12-21/h1-8,13,27H,9-12H2
InChIKeyUQQGOZUAIZOOPP-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.66
Rot. Bonds3

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

4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one (PubChem CID 58399366) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one.

Molecular Properties

Compound Name4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
PubChem CID58399366
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one
SMILESO=C1CCC(O)(c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C21H18ClFN2O2/c22-15-3-7-17(8-4-15)25-19(14-1-5-16(23)6-2-14)13-20(24-25)21(27)11-9-18(26)10-12-21/h1-8,13,27H,9-12H2
InChIKeyUQQGOZUAIZOOPP-UHFFFAOYSA-N
XLogP4.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The IUPAC name of 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one (CID 58399366) is 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one.
What is the SMILES notation for 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The canonical SMILES for 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one is O=C1CCC(O)(c2cc(-c3ccc(F)cc3)n(-c3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
The InChIKey is UQQGOZUAIZOOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c22-15-3-7-17(8-4-15)25-19(14-1-5-16(23)6-2-14)13-20(24-25)21(27)11-9-18(26)10-12-21/h1-8,13,27H,9-12H2.
What are the key properties of 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one?
4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one has a molecular weight of 384.84 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chlorophenyl)-5-(4-fluorophenyl)pyrazol-3-yl]-4-hydroxycyclohexan-1-one is sourced from PubChem (CID 58399366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).