(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one

C19H27N4O3+ — CID 11898541

IUPAC(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)[C@@H](/C(C)=N/CC[NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C19H26N4O3/c1-14(20-8-9-22-10-12-26-13-11-22)18-15(2)21-23(19(18)24)16-4-6-17(25-3)7-5-16/h4-7,18H,8-13H2,1-3H3/p+1/b20-14+/t18-/m1/s1
InChIKeySTBKOZQJOKRGHQ-SQVRNEIYSA-O
MW359.45 g/mol
LogP0.41
Rot. Bonds6

About (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one

(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one (PubChem CID 11898541) has the molecular formula C19H27N4O3+ and a molecular weight of 359.45 g/mol. Its IUPAC name is (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one.

Molecular Properties

Compound Name(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
PubChem CID11898541
Molecular FormulaC19H27N4O3+
Molecular Weight359.45 g/mol
Exact Mass359.21
IUPAC Name(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one
SMILESCOc1ccc(N2N=C(C)[C@@H](/C(C)=N/CC[NH+]3CCOCC3)C2=O)cc1
InChIInChI=1S/C19H26N4O3/c1-14(20-8-9-22-10-12-26-13-11-22)18-15(2)21-23(19(18)24)16-4-6-17(25-3)7-5-16/h4-7,18H,8-13H2,1-3H3/p+1/b20-14+/t18-/m1/s1
InChIKeySTBKOZQJOKRGHQ-SQVRNEIYSA-O
XLogP0.41
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(3-morpholin-4-ylpropyl)carbonimidoyl]-4H-pyrazol-3-one
CID 11905015
(4R)-4-[N-[2-(4-methoxyphenyl)ethyl]-C-methylcarbonimidoyl]-5-methyl-2-(4-nitrophenyl)-4H-pyrazol-3-one
CID 7299578
4-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]-2,5-bis(4-methoxyphenyl)-4H-pyrazol-3-one
CID 7339897
methyl 2-[4-[N-(2-hydroxyethyl)-C-methylcarbonimidoyl]-1-(4-methoxyphenyl)-5-oxo-4H-pyrazol-3-yl]acetate
CID 7339868
2-(4-fluorophenyl)-5-methyl-4-[C-methyl-N-[2-[(5-methyl-1H-imidazol-4-yl)methylsulfanyl]ethyl]carbonimidoyl]-4H-pyrazol-3-one
CID 7450323
1-(4-methoxyphenyl)-5-[C-methyl-N-(2-morpholin-4-ylethyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7461769
5-[C-ethyl-N-(2-piperidin-1-ium-1-ylethyl)carbonimidoyl]-1-(4-methoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 7461811
4-(3-aminopropyl)-2-(4-methoxyphenyl)-5-methyl-4H-pyrazol-3-one
CID 63972233
2-[1-(4-methoxyphenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]acetonitrile
CID 116817716
1-benzyl-5-[C-methyl-N-(3-morpholin-4-ium-4-ylpropyl)carbonimidoyl]-1,3-diazinane-2,4,6-trione
CID 7474555
N-(4-methoxyphenyl)-2-[(4S)-1-methyl-3-(2-morpholin-4-ium-4-ylethyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetamide
CID 7291764
5-(4-methoxyphenyl)-2-(3-morpholin-4-ium-4-ylpropyliminomethyl)cyclohexane-1,3-dione
CID 7030765

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one?
The IUPAC name of (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one (CID 11898541) is (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one.
What is the SMILES notation for (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one?
The canonical SMILES for (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one is COc1ccc(N2N=C(C)[C@@H](/C(C)=N/CC[NH+]3CCOCC3)C2=O)cc1.
What is the InChIKey of (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one?
The InChIKey is STBKOZQJOKRGHQ-SQVRNEIYSA-O. The full InChI is InChI=1S/C19H26N4O3/c1-14(20-8-9-22-10-12-26-13-11-22)18-15(2)21-23(19(18)24)16-4-6-17(25-3)7-5-16/h4-7,18H,8-13H2,1-3H3/p+1/b20-14+/t18-/m1/s1.
What are the key properties of (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one?
(4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one has a molecular weight of 359.45 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-methoxyphenyl)-5-methyl-4-[C-methyl-N-(2-morpholin-4-ium-4-ylethyl)carbonimidoyl]-4H-pyrazol-3-one is sourced from PubChem (CID 11898541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).