2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one

C19H26FN5O — CID 135727896

IUPAC2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/N1CCN(C)CC1
InChIInChI=1S/C19H26FN5O/c1-4-5-17-18(14(2)21-24-12-10-23(3)11-13-24)19(26)25(22-17)16-8-6-15(20)7-9-16/h6-9,22H,4-5,10-13H2,1-3H3/b21-14+
InChIKeyMMGKFXOUWTYPDG-KGENOOAVSA-N
MW359.45 g/mol
LogP2.23
Rot. Bonds5

About 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 135727896) has the molecular formula C19H26FN5O and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID135727896
Molecular FormulaC19H26FN5O
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/N1CCN(C)CC1
InChIInChI=1S/C19H26FN5O/c1-4-5-17-18(14(2)21-24-12-10-23(3)11-13-24)19(26)25(22-17)16-8-6-15(20)7-9-16/h6-9,22H,4-5,10-13H2,1-3H3/b21-14+
InChIKeyMMGKFXOUWTYPDG-KGENOOAVSA-N
XLogP2.23
TPSA56.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.23
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

4-[(E)-C-methyl-N-morpholin-4-ylcarbonimidoyl]-2-(4-nitrophenyl)-5-propyl-1H-pyrazol-3-one
CID 135727900
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
2-(4-fluorophenyl)-4-[N-[(4-methoxyphenyl)methyl]-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727824
2-(4-methoxyphenyl)-5-methyl-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-1H-pyrazol-3-one
CID 135727540
N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]-3,5-dimethoxybenzamide
CID 135727908
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727806
4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727887
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 135727896) is 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/N1CCN(C)CC1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is MMGKFXOUWTYPDG-KGENOOAVSA-N. The full InChI is InChI=1S/C19H26FN5O/c1-4-5-17-18(14(2)21-24-12-10-23(3)11-13-24)19(26)25(22-17)16-8-6-15(20)7-9-16/h6-9,22H,4-5,10-13H2,1-3H3/b21-14+.
What are the key properties of 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 359.45 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 135727896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).