2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one

C18H24FN3O2 — CID 135727945

IUPAC2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC
InChIInChI=1S/C18H24FN3O2/c1-4-6-16-17(13(2)20-11-5-12-24-3)18(23)22(21-16)15-9-7-14(19)8-10-15/h7-10,21H,4-6,11-12H2,1-3H3/b20-13+
InChIKeyFTRZYRBNKXLMDD-DEDYPNTBSA-N
MW333.41 g/mol
LogP3.10
Rot. Bonds8

About 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135727945) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135727945
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC
InChIInChI=1S/C18H24FN3O2/c1-4-6-16-17(13(2)20-11-5-12-24-3)18(23)22(21-16)15-9-7-14(19)8-10-15/h7-10,21H,4-6,11-12H2,1-3H3/b20-13+
InChIKeyFTRZYRBNKXLMDD-DEDYPNTBSA-N
XLogP3.10
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727940
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
methyl 2-[2-(4-fluorophenyl)-4-[C-methyl-N-(3-propan-2-yloxypropyl)carbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135414929
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727896
4-[N-(3-ethoxypropyl)-C-methylcarbonimidoyl]-2-(4-fluorophenyl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
CID 135728693
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
2-(4-fluorophenyl)-4-(C-methyl-N-pentylcarbonimidoyl)-5-phenyl-1H-pyrazol-3-one
CID 135728393
methyl 2-[2-(4-fluorophenyl)-4-[N-[(4-fluorophenyl)methyl]-C-methylcarbonimidoyl]-3-oxo-1H-pyrazol-5-yl]acetate
CID 135624762
2-(4-methoxyphenyl)-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727966

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135727945) is 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/CCCOC.
What is the InChIKey of 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is FTRZYRBNKXLMDD-DEDYPNTBSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-4-6-16-17(13(2)20-11-5-12-24-3)18(23)22(21-16)15-9-7-14(19)8-10-15/h7-10,21H,4-6,11-12H2,1-3H3/b20-13+.
What are the key properties of 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 333.41 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).