4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one

C22H25N3O4 — CID 7339897

IUPAC4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2/C(C)=N/CCCO)cc1
InChIInChI=1S/C22H25N3O4/c1-15(23-13-4-14-26)20-21(16-5-9-18(28-2)10-6-16)24-25(22(20)27)17-7-11-19(29-3)12-8-17/h5-12,20,26H,4,13-14H2,1-3H3/b23-15+
InChIKeyGBKOERJRWPJGSG-HZHRSRAPSA-N
MW395.46 g/mol
LogP2.91
Rot. Bonds8

About 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one

4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one (PubChem CID 7339897) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
PubChem CID7339897
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Name4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
SMILESCOc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2/C(C)=N/CCCO)cc1
InChIInChI=1S/C22H25N3O4/c1-15(23-13-4-14-26)20-21(16-5-9-18(28-2)10-6-16)24-25(22(20)27)17-7-11-19(29-3)12-8-17/h5-12,20,26H,4,13-14H2,1-3H3/b23-15+
InChIKeyGBKOERJRWPJGSG-HZHRSRAPSA-N
XLogP2.91
TPSA83.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
CID 7339868
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11905015
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11898541
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
(4R)-4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-2-phenyl-5-propyl-4H-pyrazol-3-one
CID 11898558
(4S)-2-(1,3-benzothiazol-2-yl)-4-(2-hydroxyethyliminomethyl)-5-(4-methoxyphenyl)-4H-pyrazol-3-one
CID 11896251
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233
1-(4-methoxyphenyl)-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461769
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
2-[[4-[1-(4-methoxyphenyl)-4-methyl-6-oxo-4,5-dihydropyridazin-3-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169041178
2-[[2-(4-methoxyphenyl)-3-phenyl-1,2,4-thiadiazol-5-ylidene]amino]ethanol;hydrobromide
CID 56964905
5-[4-(4-methoxyphenyl)triazol-1-yl]pentan-1-ol
CID 118336678

Frequently Asked Questions

What is the IUPAC name of 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one (CID 7339897) is 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one is COc1ccc(C2=NN(c3ccc(OC)cc3)C(=O)C2/C(C)=N/CCCO)cc1.
What is the InChIKey of 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one?
The InChIKey is GBKOERJRWPJGSG-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-15(23-13-4-14-26)20-21(16-5-9-18(28-2)10-6-16)24-25(22(20)27)17-7-11-19(29-3)12-8-17/h5-12,20,26H,4,13-14H2,1-3H3/b23-15+.
What are the key properties of 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one?
4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one has a molecular weight of 395.46 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 7339897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).