2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one

C18H16ClF3N6O — CID 166932919

IUPAC2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESNN/C(=C(\N)c1ccnc(-n2[nH]c(Cc3ccc(Cl)cc3)cc2=O)c1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N6O/c19-12-3-1-10(2-4-12)7-13-9-15(29)28(27-13)14-8-11(5-6-25-14)16(23)17(26-24)18(20,21)22/h1-6,8-9,26-27H,7,23-24H2/b17-16-
InChIKeyWKBPUWIIWSOPIV-MSUUIHNZSA-N
MW424.81 g/mol
LogP2.46
Rot. Bonds5

About 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one

2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (PubChem CID 166932919) has the molecular formula C18H16ClF3N6O and a molecular weight of 424.81 g/mol. Its IUPAC name is 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
PubChem CID166932919
Molecular FormulaC18H16ClF3N6O
Molecular Weight424.81 g/mol
Exact Mass424.10
IUPAC Name2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one
SMILESNN/C(=C(\N)c1ccnc(-n2[nH]c(Cc3ccc(Cl)cc3)cc2=O)c1)C(F)(F)F
InChIInChI=1S/C18H16ClF3N6O/c19-12-3-1-10(2-4-12)7-13-9-15(29)28(27-13)14-8-11(5-6-25-14)16(23)17(26-24)18(20,21)22/h1-6,8-9,26-27H,7,23-24H2/b17-16-
InChIKeyWKBPUWIIWSOPIV-MSUUIHNZSA-N
XLogP2.46
TPSA114.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', '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 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The IUPAC name of 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one (CID 166932919) is 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is NN/C(=C(\N)c1ccnc(-n2[nH]c(Cc3ccc(Cl)cc3)cc2=O)c1)C(F)(F)F.
What is the InChIKey of 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
The InChIKey is WKBPUWIIWSOPIV-MSUUIHNZSA-N. The full InChI is InChI=1S/C18H16ClF3N6O/c19-12-3-1-10(2-4-12)7-13-9-15(29)28(27-13)14-8-11(5-6-25-14)16(23)17(26-24)18(20,21)22/h1-6,8-9,26-27H,7,23-24H2/b17-16-.
What are the key properties of 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one?
2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one has a molecular weight of 424.81 g/mol, XLogP of 2.46, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-1-amino-3,3,3-trifluoro-2-hydrazinylprop-1-enyl]-2-pyridinyl]-5-[(4-chlorophenyl)methyl]-1H-pyrazol-3-one is sourced from PubChem (CID 166932919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).