2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one

C19H15F4N3O2 — CID 135624613

IUPAC2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\c1cccc(OC(F)(F)F)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H15F4N3O2/c1-11(24-14-4-3-5-16(10-14)28-19(21,22)23)17-12(2)25-26(18(17)27)15-8-6-13(20)7-9-15/h3-10,25H,1-2H3/b24-11+
InChIKeyOOTPEWGPENHGPS-BHGWPJFGSA-N
MW393.34 g/mol
LogP4.65
Rot. Bonds4

About 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 135624613) has the molecular formula C19H15F4N3O2 and a molecular weight of 393.34 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one
PubChem CID135624613
Molecular FormulaC19H15F4N3O2
Molecular Weight393.34 g/mol
Exact Mass393.11
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\c1cccc(OC(F)(F)F)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H15F4N3O2/c1-11(24-14-4-3-5-16(10-14)28-19(21,22)23)17-12(2)25-26(18(17)27)15-8-6-13(20)7-9-15/h3-10,25H,1-2H3/b24-11+
InChIKeyOOTPEWGPENHGPS-BHGWPJFGSA-N
XLogP4.65
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(4-chloro-3-fluorophenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727681
4-[N-(3-bromophenyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135687922
2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(6-methyl-2-pyridinyl)carbonimidoyl]-1H-pyrazol-3-one
CID 137157711
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]carbonimidoyl]-1H-pyrazol-3-one
CID 135687591
4-[N-[4-(4-methoxyanilino)phenyl]-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727450
4-[N-(2-ethoxyphenyl)-C-methylcarbonimidoyl]-2-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-one
CID 135727692
methyl 2-[1-[2-(4-methoxyphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzoate
CID 135628996
4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-2,5-diphenyl-1H-pyrazol-3-one
CID 135728568
4-[N-(5-chloro-2-phenoxyphenyl)-C-methylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135727695
N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[1-[2-(4-fluorophenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]ethylideneamino]benzenesulfonamide
CID 135687954
2-(1,3-benzothiazol-2-yl)-4-[N-(4-fluorophenyl)-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135727663

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one (CID 135624613) is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\c1cccc(OC(F)(F)F)c1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is OOTPEWGPENHGPS-BHGWPJFGSA-N. The full InChI is InChI=1S/C19H15F4N3O2/c1-11(24-14-4-3-5-16(10-14)28-19(21,22)23)17-12(2)25-26(18(17)27)15-8-6-13(20)7-9-15/h3-10,25H,1-2H3/b24-11+.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 393.34 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[3-(trifluoromethoxy)phenyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 135624613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).