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

C21H18F3N5O4 — CID 86574646

IUPAC4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
SMILESCOc1cc(OC(F)(F)F)cc(-c2cc(C(=O)N3CCNC(=O)C3)nn2-c2cccnc2)c1
InChIInChI=1S/C21H18F3N5O4/c1-32-15-7-13(8-16(9-15)33-21(22,23)24)18-10-17(20(31)28-6-5-26-19(30)12-28)27-29(18)14-3-2-4-25-11-14/h2-4,7-11H,5-6,12H2,1H3,(H,26,30)
InChIKeyXDPKNJRDMNDKHT-UHFFFAOYSA-N
MW461.40 g/mol
LogP2.41
Rot. Bonds5

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

4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one (PubChem CID 86574646) has the molecular formula C21H18F3N5O4 and a molecular weight of 461.40 g/mol. Its IUPAC name is 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
PubChem CID86574646
Molecular FormulaC21H18F3N5O4
Molecular Weight461.40 g/mol
Exact Mass461.13
IUPAC Name4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one
SMILESCOc1cc(OC(F)(F)F)cc(-c2cc(C(=O)N3CCNC(=O)C3)nn2-c2cccnc2)c1
InChIInChI=1S/C21H18F3N5O4/c1-32-15-7-13(8-16(9-15)33-21(22,23)24)18-10-17(20(31)28-6-5-26-19(30)12-28)27-29(18)14-3-2-4-25-11-14/h2-4,7-11H,5-6,12H2,1H3,(H,26,30)
InChIKeyXDPKNJRDMNDKHT-UHFFFAOYSA-N
XLogP2.41
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The IUPAC name of 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one (CID 86574646) is 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one is COc1cc(OC(F)(F)F)cc(-c2cc(C(=O)N3CCNC(=O)C3)nn2-c2cccnc2)c1.
What is the InChIKey of 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
The InChIKey is XDPKNJRDMNDKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O4/c1-32-15-7-13(8-16(9-15)33-21(22,23)24)18-10-17(20(31)28-6-5-26-19(30)12-28)27-29(18)14-3-2-4-25-11-14/h2-4,7-11H,5-6,12H2,1H3,(H,26,30).
What are the key properties of 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one?
4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one has a molecular weight of 461.40 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-methoxy-5-(trifluoromethoxy)phenyl]-1-pyridin-3-ylpyrazole-3-carbonyl]piperazin-2-one is sourced from PubChem (CID 86574646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).