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

C17H20FN3O2 — CID 136755568

IUPAC2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\C[C@@H]1CCCO1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H20FN3O2/c1-11(19-10-15-4-3-9-23-15)16-12(2)20-21(17(16)22)14-7-5-13(18)6-8-14/h5-8,15,20H,3-4,9-10H2,1-2H3/b19-11+/t15-/m0/s1
InChIKeyKLHNIHMWUQSITR-BKQORJHRSA-N
MW317.36 g/mol
LogP2.60
Rot. Bonds4

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

2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one (PubChem CID 136755568) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
PubChem CID136755568
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
SMILESC/C(=N\C[C@@H]1CCCO1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H20FN3O2/c1-11(19-10-15-4-3-9-23-15)16-12(2)20-21(17(16)22)14-7-5-13(18)6-8-14/h5-8,15,20H,3-4,9-10H2,1-2H3/b19-11+/t15-/m0/s1
InChIKeyKLHNIHMWUQSITR-BKQORJHRSA-N
XLogP2.60
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.60
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)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
2,5-bis(4-methoxyphenyl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-1H-pyrazol-3-one
CID 135415037
4-(N-cyclohexyl-C-methylcarbonimidoyl)-2-(4-fluorophenyl)-5-methyl-1H-pyrazol-3-one
CID 135727477
6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1-(4-methylphenyl)pyrimidine-2,4-dione
CID 933886
2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
CID 671451
6-hydroxy-1,3-dimethyl-5-[C-methyl-N-[[(2R)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 136897085
2-(1,3-benzothiazol-2-yl)-4-[C-methyl-N-(oxolan-2-ylmethyl)carbonimidoyl]-5-phenyl-1H-pyrazol-3-one
CID 135728447
2-(4-fluorophenyl)-4-[N-[2-(1H-indol-3-yl)ethyl]-C-methylcarbonimidoyl]-5-methyl-1H-pyrazol-3-one
CID 135648620
1-benzyl-6-hydroxy-5-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]pyrimidine-2,4-dione
CID 937936
2-(4-fluorophenyl)-5-methyl-4-(2,2,2-trifluoroacetyl)-1H-pyrazol-3-one
CID 177064754
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912
4-(N-cycloheptyl-C-methylcarbonimidoyl)-5-methyl-2-(4-nitrophenyl)-1H-pyrazol-3-one
CID 135727483

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one (CID 136755568) is 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one is C/C(=N\C[C@@H]1CCCO1)c1c(C)[nH]n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one?
The InChIKey is KLHNIHMWUQSITR-BKQORJHRSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-11(19-10-15-4-3-9-23-15)16-12(2)20-21(17(16)22)14-7-5-13(18)6-8-14/h5-8,15,20H,3-4,9-10H2,1-2H3/b19-11+/t15-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one?
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one has a molecular weight of 317.36 g/mol, XLogP of 2.60, 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-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one is sourced from PubChem (CID 136755568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).