5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one

C27H34N4O3 — CID 145479481

IUPAC5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCc1cccc(C)c1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2OCCOC)CC1
InChIInChI=1S/C27H34N4O3/c1-4-22-10-8-9-21(2)24(22)20-29-13-15-30(16-14-29)25-19-28-31(23-11-6-5-7-12-23)27(32)26(25)34-18-17-33-3/h5-12,19H,4,13-18,20H2,1-3H3
InChIKeyJPSIWQRHPURLGQ-UHFFFAOYSA-N
MW462.59 g/mol
LogP3.45
Rot. Bonds9

About 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one

5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one (PubChem CID 145479481) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
PubChem CID145479481
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one
SMILESCCc1cccc(C)c1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2OCCOC)CC1
InChIInChI=1S/C27H34N4O3/c1-4-22-10-8-9-21(2)24(22)20-29-13-15-30(16-14-29)25-19-28-31(23-11-6-5-7-12-23)27(32)26(25)34-18-17-33-3/h5-12,19H,4,13-18,20H2,1-3H3
InChIKeyJPSIWQRHPURLGQ-UHFFFAOYSA-N
XLogP3.45
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2-chloro-3-methylphenyl)methyl]piperazin-1-yl]-2-phenyl-4-phenylmethoxypyridazin-3-one
CID 70881027
5-[4-[(2,3-dichlorophenyl)methyl]piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015563
4-chloro-5-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 31921656
5-[4-(furan-3-ylmethyl)piperazin-1-yl]-4-[2-(4-methoxyphenyl)ethoxy]-2-phenylpyridazin-3-one
CID 25015274
4-chloro-5-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-phenylpyridazin-3-one
CID 9172516
4-chloro-5-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 9172556
4-chloro-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 26044700
4-chloro-5-[4-(2,2-diethoxyethyl)piperazin-1-yl]-2-phenylpyridazin-3-one
CID 75457249
2-(3-chlorophenyl)-5-[4-[3-methoxy-2-(methoxymethyl)propyl]piperazin-1-yl]-4-[(1-methylcyclopropyl)methoxy]pyridazin-3-one
CID 118350717
4-[(1-methylcyclopropyl)methoxy]-5-[4-[2-(4-methylphenyl)ethylsulfanyl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 118350812
4-bromo-2-methyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]pyridazin-3-one
CID 155544430
4-chloro-5-[4-[3-(2-methoxyethyl)-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-2-phenylpyridazin-3-one
CID 133358183

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one?
The IUPAC name of 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one (CID 145479481) is 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one.
What is the SMILES notation for 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one?
The canonical SMILES for 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one is CCc1cccc(C)c1CN1CCN(c2cnn(-c3ccccc3)c(=O)c2OCCOC)CC1.
What is the InChIKey of 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one?
The InChIKey is JPSIWQRHPURLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-4-22-10-8-9-21(2)24(22)20-29-13-15-30(16-14-29)25-19-28-31(23-11-6-5-7-12-23)27(32)26(25)34-18-17-33-3/h5-12,19H,4,13-18,20H2,1-3H3.
What are the key properties of 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one?
5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one has a molecular weight of 462.59 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-6-methylphenyl)methyl]piperazin-1-yl]-4-(2-methoxyethoxy)-2-phenylpyridazin-3-one is sourced from PubChem (CID 145479481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).