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

C19H24FN3O2 — CID 137025120

IUPAC2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/C[C@@H]1CCCO1
InChIInChI=1S/C19H24FN3O2/c1-3-5-17-18(13(2)21-12-16-6-4-11-25-16)19(24)23(22-17)15-9-7-14(20)8-10-15/h7-10,16,22H,3-6,11-12H2,1-2H3/b21-13+/t16-/m0/s1
InChIKeyFNEROGYMXZCWRS-REIAIGDLSA-N
MW345.42 g/mol
LogP3.25
Rot. Bonds6

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

2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 137025120) has the molecular formula C19H24FN3O2 and a molecular weight of 345.42 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
PubChem CID137025120
Molecular FormulaC19H24FN3O2
Molecular Weight345.42 g/mol
Exact Mass345.19
IUPAC Name2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/C[C@@H]1CCCO1
InChIInChI=1S/C19H24FN3O2/c1-3-5-17-18(13(2)21-12-16-6-4-11-25-16)19(24)23(22-17)15-9-7-14(20)8-10-15/h7-10,16,22H,3-6,11-12H2,1-2H3/b21-13+/t16-/m0/s1
InChIKeyFNEROGYMXZCWRS-REIAIGDLSA-N
XLogP3.25
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.25
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

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
CID 671451
2-(4-fluorophenyl)-4-[N-(3-methoxypropyl)-C-methylcarbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727945
2-(4-fluorophenyl)-4-[(E)-C-methyl-N-(4-methylpiperazin-1-yl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727896
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
2-(4-fluorophenyl)-4-[C-methyl-N-(2-thiophen-2-ylethyl)carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 135727957
4-(N-cyclopentyl-C-methylcarbonimidoyl)-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135727806
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135727812
(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
CID 11859125
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886
4-[N-(2-methoxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-1H-pyrazol-3-one
CID 135414902
2-bromo-N-[(E)-1-[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]ethylideneamino]benzamide
CID 135687637

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one (CID 137025120) is 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C(C)=N/C[C@@H]1CCCO1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is FNEROGYMXZCWRS-REIAIGDLSA-N. The full InChI is InChI=1S/C19H24FN3O2/c1-3-5-17-18(13(2)21-12-16-6-4-11-25-16)19(24)23(22-17)15-9-7-14(20)8-10-15/h7-10,16,22H,3-6,11-12H2,1-2H3/b21-13+/t16-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 345.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 137025120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).