methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

C25H20FN3O3 — CID 135728640

IUPACmethyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20FN3O3/c1-16(27-21-11-7-6-10-20(21)25(31)32-2)22-23(17-8-4-3-5-9-17)28-29(24(22)30)19-14-12-18(26)13-15-19/h3-15,28H,1-2H3/b27-16+
InChIKeyAKMNWCRNWLMOII-JVWAILMASA-N
MW429.45 g/mol
LogP4.90
Rot. Bonds5

About methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate

methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (PubChem CID 135728640) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
PubChem CID135728640
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Namemethyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
SMILESCOC(=O)c1ccccc1/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C25H20FN3O3/c1-16(27-21-11-7-6-10-20(21)25(31)32-2)22-23(17-8-4-3-5-9-17)28-29(24(22)30)19-14-12-18(26)13-15-19/h3-15,28H,1-2H3/b27-16+
InChIKeyAKMNWCRNWLMOII-JVWAILMASA-N
XLogP4.90
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1-[2-(1,3-benzothiazol-2-yl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687761
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135628996
2-(4-fluorophenyl)-5-(4-methoxyphenyl)-4-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-1H-pyrazol-3-one
CID 135728865
2-(4-methoxyphenyl)-4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135687645
4-[C-methyl-N-(2-phenylphenyl)carbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728590
2-(4-fluorophenyl)-4-(C-methyl-N-pyridin-2-ylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 136755585
2-(4-methoxyphenyl)-4-[N-(4-methoxyphenyl)-C-methylcarbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728634
methyl 4-[1-[2-(4-nitrophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135687576
4-[N-(2-chlorophenyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728828
4-[N-(2,5-dimethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687664
N-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]thiophene-2-carboxamide
CID 137157378

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The IUPAC name of methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate (CID 135728640) is methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate.
What is the SMILES notation for methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The canonical SMILES for methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is COC(=O)c1ccccc1/N=C(\C)c1c(-c2ccccc2)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
The InChIKey is AKMNWCRNWLMOII-JVWAILMASA-N. The full InChI is InChI=1S/C25H20FN3O3/c1-16(27-21-11-7-6-10-20(21)25(31)32-2)22-23(17-8-4-3-5-9-17)28-29(24(22)30)19-14-12-18(26)13-15-19/h3-15,28H,1-2H3/b27-16+.
What are the key properties of methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate?
methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate has a molecular weight of 429.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-(4-fluorophenyl)-3-oxo-5-phenyl-1H-pyrazol-4-yl]ethylideneamino]benzoate is sourced from PubChem (CID 135728640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).