2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one

C29H29N5O3 — CID 42835307

IUPAC2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
SMILESCN1CCN(C(=O)c2cccc(Nc3c(Oc4ccccc4)cnn(Cc4ccccc4)c3=O)c2)CC1
InChIInChI=1S/C29H29N5O3/c1-32-15-17-33(18-16-32)28(35)23-11-8-12-24(19-23)31-27-26(37-25-13-6-3-7-14-25)20-30-34(29(27)36)21-22-9-4-2-5-10-22/h2-14,19-20,31H,15-18,21H2,1H3
InChIKeyDMPBZSLDBCMVQQ-UHFFFAOYSA-N
MW495.58 g/mol
LogP4.22
Rot. Bonds7

About 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one

2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one (PubChem CID 42835307) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
PubChem CID42835307
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Name2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one
SMILESCN1CCN(C(=O)c2cccc(Nc3c(Oc4ccccc4)cnn(Cc4ccccc4)c3=O)c2)CC1
InChIInChI=1S/C29H29N5O3/c1-32-15-17-33(18-16-32)28(35)23-11-8-12-24(19-23)31-27-26(37-25-13-6-3-7-14-25)20-30-34(29(27)36)21-22-9-4-2-5-10-22/h2-14,19-20,31H,15-18,21H2,1H3
InChIKeyDMPBZSLDBCMVQQ-UHFFFAOYSA-N
XLogP4.22
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-benzyl-5-phenoxy-4-[3-(piperidine-1-carbonyl)anilino]pyridazin-3-one
CID 46149320
5-(3-chlorophenoxy)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-2-phenylpyridazin-3-one
CID 46147918
3-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(2-methoxyethyl)benzamide
CID 46002805
2-(4-methoxyphenyl)-4-[3-(morpholine-4-carbonyl)anilino]-5-phenoxypyridazin-3-one
CID 46149497
5-(2,3-dihydro-1H-inden-5-yloxy)-2-(4-methoxyphenyl)-4-[3-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
CID 46002211
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(4-chlorophenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46147929
5-(4-fluorophenoxy)-2-methyl-4-[4-(4-methylpiperazine-1-carbonyl)anilino]pyridazin-3-one
CID 42832695
4-[(2-benzyl-3-oxo-5-phenoxypyridazin-4-yl)amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46002819
3-[(2-benzyl-5-ethoxy-3-oxopyridazin-4-yl)amino]-N-(pyridin-2-ylmethyl)benzamide
CID 42835292
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46006272
1-benzyl-4-phenoxypyrazole-5-carboxylic acid
CID 117232582

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one?
The IUPAC name of 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one (CID 42835307) is 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one?
The canonical SMILES for 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one is CN1CCN(C(=O)c2cccc(Nc3c(Oc4ccccc4)cnn(Cc4ccccc4)c3=O)c2)CC1.
What is the InChIKey of 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one?
The InChIKey is DMPBZSLDBCMVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-32-15-17-33(18-16-32)28(35)23-11-8-12-24(19-23)31-27-26(37-25-13-6-3-7-14-25)20-30-34(29(27)36)21-22-9-4-2-5-10-22/h2-14,19-20,31H,15-18,21H2,1H3.
What are the key properties of 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one?
2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one has a molecular weight of 495.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[3-(4-methylpiperazine-1-carbonyl)anilino]-5-phenoxypyridazin-3-one is sourced from PubChem (CID 42835307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).