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

C18H22FN3O2 — CID 11859125

IUPAC(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1/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/h6-9,12,15-16H,2-5,10-11H2,1H3/b20-12+/t15-,16-/m1/s1
InChIKeyNBNIHBNUGQYWBU-VTLGGBRFSA-N
MW331.39 g/mol
LogP3.19
Rot. Bonds6

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

(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one (PubChem CID 11859125) has the molecular formula C18H22FN3O2 and a molecular weight of 331.39 g/mol. Its IUPAC name is (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
PubChem CID11859125
Molecular FormulaC18H22FN3O2
Molecular Weight331.39 g/mol
Exact Mass331.17
IUPAC Name(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one
SMILESCCCC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1/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/h6-9,12,15-16H,2-5,10-11H2,1H3/b20-12+/t15-,16-/m1/s1
InChIKeyNBNIHBNUGQYWBU-VTLGGBRFSA-N
XLogP3.19
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 53.19
H-Bond Donors ≤ 50
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-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-1H-pyrazol-3-one
CID 671451
(4R)-5-methyl-2-(4-nitrophenyl)-4-[[(2S)-oxolan-2-yl]methyliminomethyl]-4H-pyrazol-3-one
CID 11899526
2-(4-fluorophenyl)-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-5-propyl-1H-pyrazol-3-one
CID 137025120
(5R)-1-(3,4-dimethylphenyl)-5-[[(2S)-oxolan-2-yl]methyliminomethyl]-1,3-diazinane-2,4,6-trione
CID 6956073
(4S)-5-methylidene-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-phenylpyrazolidin-3-one
CID 7029405
N-ethyl-4-(4-fluorophenyl)-N'-(oxolan-2-ylmethyl)piperazine-1-carboximidamide;hydroiodide
CID 111165912
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[[(2S)-oxolan-2-yl]methyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136755568
(5Z)-5-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylidene]-3-[[(2S)-oxolan-2-yl]methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 7679363
(5R)-1-[2-(cyclohexen-1-yl)ethyl]-5-[[(2R)-oxolan-2-yl]methyliminomethyl]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 7222361
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
N-[3-(oxolan-2-yl)propyl]-4-propylaniline
CID 65163877

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one?
The IUPAC name of (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one (CID 11859125) is (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one?
The canonical SMILES for (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one is CCCC1=NN(c2ccc(F)cc2)C(=O)[C@@H]1/C=N/C[C@H]1CCCO1.
What is the InChIKey of (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one?
The InChIKey is NBNIHBNUGQYWBU-VTLGGBRFSA-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/h6-9,12,15-16H,2-5,10-11H2,1H3/b20-12+/t15-,16-/m1/s1.
What are the key properties of (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one?
(4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one has a molecular weight of 331.39 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-fluorophenyl)-4-[[(2R)-oxolan-2-yl]methyliminomethyl]-5-propyl-4H-pyrazol-3-one is sourced from PubChem (CID 11859125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).