ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate

C30H30N4O3 — CID 20933492

IUPACethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N4O3/c1-2-37-30(36)28-26(22-27(35)34(31-28)25-16-10-5-11-17-25)32-18-20-33(21-19-32)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,29H,2,18-21H2,1H3
InChIKeyOYJZHKDSBKBEMZ-UHFFFAOYSA-N
MW494.60 g/mol
LogP4.32
Rot. Bonds7

About ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate

ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate (PubChem CID 20933492) has the molecular formula C30H30N4O3 and a molecular weight of 494.60 g/mol. Its IUPAC name is ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate
PubChem CID20933492
Molecular FormulaC30H30N4O3
Molecular Weight494.60 g/mol
Exact Mass494.23
IUPAC Nameethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C30H30N4O3/c1-2-37-30(36)28-26(22-27(35)34(31-28)25-16-10-5-11-17-25)32-18-20-33(21-19-32)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,29H,2,18-21H2,1H3
InChIKeyOYJZHKDSBKBEMZ-UHFFFAOYSA-N
XLogP4.32
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(4-ethoxycarbonylpiperazin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571461
ethyl 6-oxo-1-phenyl-4-[[(1S)-1-phenylethyl]amino]pyridazine-3-carboxylate
CID 27646514
ethyl 4-hydroxy-6-oxo-1-phenylpyridazine-3-carboxylate
CID 54708408
ethyl 4-(4-benzylpiperazin-1-yl)-1-(2-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 18571449
ethyl 4-(4-methoxycarbonylpiperidin-1-yl)-1-(4-methylphenyl)-6-oxopyridazine-3-carboxylate
CID 40956044
ethyl 1-(4-methylphenyl)-6-oxo-4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethoxy]pyridazine-3-carboxylate
CID 18579849
ethyl 4-(2-ethylbutanoylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839303
2-[(3-ethoxycarbonyl-6-oxo-1-phenylpyridazin-4-yl)carbamoyl]benzoic acid
CID 16802214
ethyl 4-(cyclopropanecarbonylamino)-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839249
ethyl 1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylate
CID 54706485
ethyl 6-oxo-1-phenyl-4-(2-phenylethylamino)pyridazine-3-carboxylate
CID 18571442
ethyl 4-[(2-methoxyacetyl)amino]-6-oxo-1-phenylpyridazine-3-carboxylate
CID 16839304

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate (CID 20933492) is ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate is CCOC(=O)c1nn(-c2ccccc2)c(=O)cc1N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate?
The InChIKey is OYJZHKDSBKBEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O3/c1-2-37-30(36)28-26(22-27(35)34(31-28)25-16-10-5-11-17-25)32-18-20-33(21-19-32)29(23-12-6-3-7-13-23)24-14-8-4-9-15-24/h3-17,22,29H,2,18-21H2,1H3.
What are the key properties of ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate?
ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate has a molecular weight of 494.60 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzhydrylpiperazin-1-yl)-6-oxo-1-phenylpyridazine-3-carboxylate is sourced from PubChem (CID 20933492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).