1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one

C21H17ClFN3O2 — CID 45276937

IUPAC1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one
SMILESO=C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H17ClFN3O2/c22-15-3-1-14(2-4-15)20-13-19(21(28)25-11-9-18(27)10-12-25)24-26(20)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2
InChIKeyVLPJQSUNPRCFQX-UHFFFAOYSA-N
MW397.84 g/mol
LogP4.14
Rot. Bonds3

About 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one

1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one (PubChem CID 45276937) has the molecular formula C21H17ClFN3O2 and a molecular weight of 397.84 g/mol. Its IUPAC name is 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one.

Molecular Properties

Compound Name1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one
PubChem CID45276937
Molecular FormulaC21H17ClFN3O2
Molecular Weight397.84 g/mol
Exact Mass397.10
IUPAC Name1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one
SMILESO=C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C21H17ClFN3O2/c22-15-3-1-14(2-4-15)20-13-19(21(28)25-11-9-18(27)10-12-25)24-26(20)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2
InChIKeyVLPJQSUNPRCFQX-UHFFFAOYSA-N
XLogP4.14
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one?
The IUPAC name of 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one (CID 45276937) is 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one.
What is the SMILES notation for 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one?
The canonical SMILES for 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one is O=C1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one?
The InChIKey is VLPJQSUNPRCFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN3O2/c22-15-3-1-14(2-4-15)20-13-19(21(28)25-11-9-18(27)10-12-25)24-26(20)17-7-5-16(23)6-8-17/h1-8,13H,9-12H2.
What are the key properties of 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one?
1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one has a molecular weight of 397.84 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-chlorophenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]piperidin-4-one is sourced from PubChem (CID 45276937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).