4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one

C20H14ClF4N5O2 — CID 71575737

IUPAC4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3cc(F)cc(Cl)c3)n(-c3ccnc(C(F)(F)F)c3)n2)CCN1
InChIInChI=1S/C20H14ClF4N5O2/c21-12-5-11(6-13(22)7-12)16-9-15(19(32)29-4-3-27-18(31)10-29)28-30(16)14-1-2-26-17(8-14)20(23,24)25/h1-2,5-9H,3-4,10H2,(H,27,31)
InChIKeyIQDZJYOYXMIPDZ-UHFFFAOYSA-N
MW467.81 g/mol
LogP3.32
Rot. Bonds3

About 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one

4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one (PubChem CID 71575737) has the molecular formula C20H14ClF4N5O2 and a molecular weight of 467.81 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one
PubChem CID71575737
Molecular FormulaC20H14ClF4N5O2
Molecular Weight467.81 g/mol
Exact Mass467.08
IUPAC Name4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3cc(F)cc(Cl)c3)n(-c3ccnc(C(F)(F)F)c3)n2)CCN1
InChIInChI=1S/C20H14ClF4N5O2/c21-12-5-11(6-13(22)7-12)16-9-15(19(32)29-4-3-27-18(31)10-29)28-30(16)14-1-2-26-17(8-14)20(23,24)25/h1-2,5-9H,3-4,10H2,(H,27,31)
InChIKeyIQDZJYOYXMIPDZ-UHFFFAOYSA-N
XLogP3.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.81
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one (CID 71575737) is 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2cc(-c3cc(F)cc(Cl)c3)n(-c3ccnc(C(F)(F)F)c3)n2)CCN1.
What is the InChIKey of 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one?
The InChIKey is IQDZJYOYXMIPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF4N5O2/c21-12-5-11(6-13(22)7-12)16-9-15(19(32)29-4-3-27-18(31)10-29)28-30(16)14-1-2-26-17(8-14)20(23,24)25/h1-2,5-9H,3-4,10H2,(H,27,31).
What are the key properties of 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one?
4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one has a molecular weight of 467.81 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-fluorophenyl)-1-[2-(trifluoromethyl)-4-pyridinyl]pyrazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 71575737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).