4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one

C20H15F4N5O3 — CID 86574656

IUPAC4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3cc(F)cc(OC(F)(F)F)c3)n(-c3cccnc3)n2)CCN1
InChIInChI=1S/C20H15F4N5O3/c21-13-6-12(7-15(8-13)32-20(22,23)24)17-9-16(19(31)28-5-4-26-18(30)11-28)27-29(17)14-2-1-3-25-10-14/h1-3,6-10H,4-5,11H2,(H,26,30)
InChIKeySZHISDGAZIAZQN-UHFFFAOYSA-N
MW449.36 g/mol
LogP2.54
Rot. Bonds4

About 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one

4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one (PubChem CID 86574656) has the molecular formula C20H15F4N5O3 and a molecular weight of 449.36 g/mol. Its IUPAC name is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
PubChem CID86574656
Molecular FormulaC20H15F4N5O3
Molecular Weight449.36 g/mol
Exact Mass449.11
IUPAC Name4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
SMILESO=C1CN(C(=O)c2cc(-c3cc(F)cc(OC(F)(F)F)c3)n(-c3cccnc3)n2)CCN1
InChIInChI=1S/C20H15F4N5O3/c21-13-6-12(7-15(8-13)32-20(22,23)24)17-9-16(19(31)28-5-4-26-18(30)11-28)27-29(17)14-2-1-3-25-10-14/h1-3,6-10H,4-5,11H2,(H,26,30)
InChIKeySZHISDGAZIAZQN-UHFFFAOYSA-N
XLogP2.54
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
CID 86574646
[5-[3-bromo-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-(1,3-thiazolidin-3-yl)methanone
CID 86574477
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole
CID 162593606
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazol-3-yl]-2,3-dihydro-1H-isoindole-1-carbaldehyde
CID 174823427
1-(3-chloro-4-fluorophenyl)-5-[3-fluoro-5-(trifluoromethoxy)phenyl]pyrazole-3-carboxylic acid
CID 58277289
[1-(4-fluorophenyl)-5-pyridin-3-ylpyrazol-3-yl]-morpholin-4-ylmethanone
CID 53067825
[5-(3-chloro-5-fluorophenyl)-1-(5-chloro-3-pyridinyl)pyrazol-3-yl]-piperazin-1-ylmethanone
CID 141365455
1-[1-(3-chlorophenyl)-5-[3-(2-morpholin-4-ylethoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277368
1-[1-(3-chlorophenyl)-5-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrazole-3-carbonyl]imidazolidin-4-one
CID 58277357
(4,4-difluoropiperidin-1-yl)-[5-(5-methoxy-2-pyridinyl)-1-pyridin-3-ylpyrazol-3-yl]methanone
CID 59684378
1-[5-(3-chloro-5-fluorophenyl)-1-pyridin-2-ylpyrazole-3-carbonyl]imidazolidin-4-one
CID 71576484
(1-phenyl-5-pyridin-4-ylpyrazol-3-yl)-piperazin-1-ylmethanone
CID 118215004

Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one (CID 86574656) is 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one is O=C1CN(C(=O)c2cc(-c3cc(F)cc(OC(F)(F)F)c3)n(-c3cccnc3)n2)CCN1.
What is the InChIKey of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The InChIKey is SZHISDGAZIAZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N5O3/c21-13-6-12(7-15(8-13)32-20(22,23)24)17-9-16(19(31)28-5-4-26-18(30)11-28)27-29(17)14-2-1-3-25-10-14/h1-3,6-10H,4-5,11H2,(H,26,30).
What are the key properties of 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one has a molecular weight of 449.36 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-fluoro-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 86574656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).