1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one

C18H13F5N4O — CID 9466397

IUPAC1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=N\Nc2c(F)c(F)c(F)c(F)c2F)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H13F5N4O/c1-9-11(26(2)27(18(9)28)10-6-4-3-5-7-10)8-24-25-17-15(22)13(20)12(19)14(21)16(17)23/h3-8,25H,1-2H3/b24-8-
InChIKeyXTMHDMHDLHTOJP-GYRAYZOKSA-N
MW396.32 g/mol
LogP3.63
Rot. Bonds4

About 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one

1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one (PubChem CID 9466397) has the molecular formula C18H13F5N4O and a molecular weight of 396.32 g/mol. Its IUPAC name is 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one.

Molecular Properties

Compound Name1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
PubChem CID9466397
Molecular FormulaC18H13F5N4O
Molecular Weight396.32 g/mol
Exact Mass396.10
IUPAC Name1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one
SMILESCc1c(/C=N\Nc2c(F)c(F)c(F)c(F)c2F)n(C)n(-c2ccccc2)c1=O
InChIInChI=1S/C18H13F5N4O/c1-9-11(26(2)27(18(9)28)10-6-4-3-5-7-10)8-24-25-17-15(22)13(20)12(19)14(21)16(17)23/h3-8,25H,1-2H3/b24-8-
InChIKeyXTMHDMHDLHTOJP-GYRAYZOKSA-N
XLogP3.63
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]benzamide
CID 9058739
3-[(2Z)-2-[(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylidene]hydrazinyl]-6-methyl-4H-1,2,4-triazin-5-one
CID 135784809
2,4-dimethyl-5-oxo-1-phenylpyrazole-3-carbaldehyde
CID 2394060
1-(3-chloro-2-methylphenyl)-3-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]thiourea
CID 9316266
N-[(Z)-(2,4-dimethyl-5-oxo-1-phenylpyrazol-3-yl)methylideneamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-2-carboxamide
CID 9462315
4-[(2-fluorophenyl)methylideneamino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 710097
CID 175754430
CID 175754430
[(Z)-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methylideneamino]urea
CID 6267835
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-N-(4-fluorophenyl)-2-phenylacetamide
CID 4880607
1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-[(4-fluorophenyl)methyl]urea
CID 22430467
N-[(E)-(1-benzyl-2,7-dimethylindol-3-yl)methylideneamino]-2,3,4,5,6-pentafluoroaniline
CID 126035974
4-[[2-(4-fluorophenyl)-2-oxoethyl]amino]-1,5-dimethyl-2-phenylpyrazol-3-one
CID 110823611

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The IUPAC name of 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one (CID 9466397) is 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one.
What is the SMILES notation for 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The canonical SMILES for 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one is Cc1c(/C=N\Nc2c(F)c(F)c(F)c(F)c2F)n(C)n(-c2ccccc2)c1=O.
What is the InChIKey of 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
The InChIKey is XTMHDMHDLHTOJP-GYRAYZOKSA-N. The full InChI is InChI=1S/C18H13F5N4O/c1-9-11(26(2)27(18(9)28)10-6-4-3-5-7-10)8-24-25-17-15(22)13(20)12(19)14(21)16(17)23/h3-8,25H,1-2H3/b24-8-.
What are the key properties of 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one?
1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one has a molecular weight of 396.32 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-5-[(Z)-[(2,3,4,5,6-pentafluorophenyl)hydrazinylidene]methyl]-2-phenylpyrazol-3-one is sourced from PubChem (CID 9466397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).