2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one

C18H22FN3O2 — CID 671451

IUPAC2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C18H22FN3O2/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h6-9,12,15,21H,2-5,10-11H2,1H3/b20-12+/t15-/m1/s1
InChIKeyCILOGDHDTONRAW-RVZJCZPVSA-N
MW331.39 g/mol
LogP2.86
Rot. Bonds6

About 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one

2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one (PubChem CID 671451) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
PubChem CID671451
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
SMILESCCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/C[C@H]1CCCO1
InChIInChI=1S/C18H22FN3O2/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h6-9,12,15,21H,2-5,10-11H2,1H3/b20-12+/t15-/m1/s1
InChIKeyCILOGDHDTONRAW-RVZJCZPVSA-N
XLogP2.86
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.86
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
(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
CID 11859125
2-(4-fluorophenyl)-4-(3-phenylpropyliminomethyl)-5-propyl-1H-pyrazol-3-one
CID 135643681
4-[2-[[2-(4-fluorophenyl)-3-oxo-5-propyl-1H-pyrazol-4-yl]methylideneamino]ethyl]benzenesulfonamide
CID 4222773
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-1H-pyrazol-3-one
CID 136904836
5-(4-methoxyphenyl)-2-(4-nitrophenyl)-4-(oxolan-2-ylmethyliminomethyl)-1H-pyrazol-3-one
CID 2909836
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
4-[2-(4-chlorophenyl)sulfanylethyliminomethyl]-2-(4-fluorophenyl)-5-propyl-1H-pyrazol-3-one
CID 5164685
3-(3,5-dimethylpyridin-1-ium-1-yl)-4-[5-ethyl-2-(4-fluorophenyl)-3-oxo-1H-pyrazol-4-yl]-1-(oxolan-2-ylmethyl)pyrrole-2,5-dione
CID 5239396
4-(2,3-dihydro-1H-inden-2-yliminomethyl)-2-(4-methoxyphenyl)-5-propyl-1H-pyrazol-3-one
CID 135747436
1-(3,4-dimethylphenyl)-6-hydroxy-5-[[(2S)-oxolan-2-yl]methyliminomethyl]pyrimidine-2,4-dione
CID 938580
1-(3,4-dimethylphenyl)-6-hydroxy-5-(oxolan-2-ylmethyliminomethyl)pyrimidine-2,4-dione
CID 3755710

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The IUPAC name of 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one (CID 671451) is 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one is CCCc1[nH]n(-c2ccc(F)cc2)c(=O)c1/C=N/C[C@H]1CCCO1.
What is the InChIKey of 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one?
The InChIKey is CILOGDHDTONRAW-RVZJCZPVSA-N. The full InChI is InChI=1S/C18H22FN3O2/c1-2-4-17-16(12-20-11-15-5-3-10-24-15)18(23)22(21-17)14-8-6-13(19)7-9-14/h6-9,12,15,21H,2-5,10-11H2,1H3/b20-12+/t15-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one?
2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one has a molecular weight of 331.39 g/mol, XLogP of 2.86, 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-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one is sourced from PubChem (CID 671451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).