1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one

C24H22ClF3N8O — CID 173498118

IUPAC1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one
SMILESC=C(NN=NN)C(=O)N1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C24H22ClF3N8O/c1-15(32-34-33-29)23(37)36-12-10-35(11-13-36)21-7-6-18(16-2-4-17(5-3-16)24(26,27)28)22(31-21)19-8-9-30-14-20(19)25/h2-9,14H,1,10-13H2,(H2,29,34)(H,32,33)
InChIKeyFCKJHGPLGWYSTP-UHFFFAOYSA-N
MW530.94 g/mol
LogP4.48
Rot. Bonds6

About 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one

1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one (PubChem CID 173498118) has the molecular formula C24H22ClF3N8O and a molecular weight of 530.94 g/mol. Its IUPAC name is 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one
PubChem CID173498118
Molecular FormulaC24H22ClF3N8O
Molecular Weight530.94 g/mol
Exact Mass530.16
IUPAC Name1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one
SMILESC=C(NN=NN)C(=O)N1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIInChI=1S/C24H22ClF3N8O/c1-15(32-34-33-29)23(37)36-12-10-35(11-13-36)21-7-6-18(16-2-4-17(5-3-16)24(26,27)28)22(31-21)19-8-9-30-14-20(19)25/h2-9,14H,1,10-13H2,(H2,29,34)(H,32,33)
InChIKeyFCKJHGPLGWYSTP-UHFFFAOYSA-N
XLogP4.48
TPSA112.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one?
The IUPAC name of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one (CID 173498118) is 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one?
The canonical SMILES for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one is C=C(NN=NN)C(=O)N1CCN(c2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1.
What is the InChIKey of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one?
The InChIKey is FCKJHGPLGWYSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N8O/c1-15(32-34-33-29)23(37)36-12-10-35(11-13-36)21-7-6-18(16-2-4-17(5-3-16)24(26,27)28)22(31-21)19-8-9-30-14-20(19)25/h2-9,14H,1,10-13H2,(H2,29,34)(H,32,33).
What are the key properties of 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one?
1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one has a molecular weight of 530.94 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(3-chloro-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]-2-pyridinyl]piperazin-1-yl]-2-(2-hydrazinylidenehydrazinyl)prop-2-en-1-one is sourced from PubChem (CID 173498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).