2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one

C16H10ClF3N4O — CID 3832030

IUPAC2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2cccc(C(F)(F)F)c2)c[nH]n1-c1cccc(Cl)n1
InChIInChI=1S/C16H10ClF3N4O/c17-13-5-2-6-14(23-13)24-15(25)10(9-22-24)8-21-12-4-1-3-11(7-12)16(18,19)20/h1-9,22H/b21-8+
InChIKeyZBLALUMMNDMFHI-ODCIPOBUSA-N
MW366.73 g/mol
LogP3.98
Rot. Bonds3

About 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one

2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one (PubChem CID 3832030) has the molecular formula C16H10ClF3N4O and a molecular weight of 366.73 g/mol. Its IUPAC name is 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one
PubChem CID3832030
Molecular FormulaC16H10ClF3N4O
Molecular Weight366.73 g/mol
Exact Mass366.05
IUPAC Name2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one
SMILESO=c1c(/C=N/c2cccc(C(F)(F)F)c2)c[nH]n1-c1cccc(Cl)n1
InChIInChI=1S/C16H10ClF3N4O/c17-13-5-2-6-14(23-13)24-15(25)10(9-22-24)8-21-12-4-1-3-11(7-12)16(18,19)20/h1-9,22H/b21-8+
InChIKeyZBLALUMMNDMFHI-ODCIPOBUSA-N
XLogP3.98
TPSA63.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.73
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one (CID 3832030) is 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one is O=c1c(/C=N/c2cccc(C(F)(F)F)c2)c[nH]n1-c1cccc(Cl)n1.
What is the InChIKey of 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one?
The InChIKey is ZBLALUMMNDMFHI-ODCIPOBUSA-N. The full InChI is InChI=1S/C16H10ClF3N4O/c17-13-5-2-6-14(23-13)24-15(25)10(9-22-24)8-21-12-4-1-3-11(7-12)16(18,19)20/h1-9,22H/b21-8+.
What are the key properties of 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one?
2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one has a molecular weight of 366.73 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-2-pyridinyl)-4-[[3-(trifluoromethyl)phenyl]iminomethyl]-1H-pyrazol-3-one is sourced from PubChem (CID 3832030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).