2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one

C27H28N6O2 — CID 90517552

IUPAC2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESCC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C27H28N6O2/c1-21(33-25(34)14-13-24(29-33)32-16-8-15-28-32)27(35)31-19-17-30(18-20-31)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-16,21,26H,17-20H2,1H3
InChIKeyPSUVVBKUCKNIOQ-UHFFFAOYSA-N
MW468.56 g/mol
LogP2.92
Rot. Bonds6

About 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one

2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 90517552) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID90517552
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
SMILESCC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-n2cccn2)ccc1=O
InChIInChI=1S/C27H28N6O2/c1-21(33-25(34)14-13-24(29-33)32-16-8-15-28-32)27(35)31-19-17-30(18-20-31)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-16,21,26H,17-20H2,1H3
InChIKeyPSUVVBKUCKNIOQ-UHFFFAOYSA-N
XLogP2.92
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]pyridazin-3-one
CID 121079781
2-[1-oxo-1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
CID 90517585
2-[1-[4-(2-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
CID 90517442
2-[1-[4-(4-acetylphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one
CID 90517656
2-imidazol-1-yl-1-[4-[(4-methoxyphenyl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46957975
2-imidazol-1-yl-1-[4-[(1-methylimidazol-2-yl)-phenylmethyl]piperazin-1-yl]propan-1-one
CID 46972601
N-benzyl-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-phenylpropanamide
CID 90517558
2-[1-(4-benzhydrylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione
CID 3365703
N-benzyl-2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-pyridin-2-ylpropanamide
CID 90517601
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
1-[1-(azepan-1-yl)-1-oxopropan-2-yl]-6-oxopyridazine-3-carboxylic acid
CID 114696033
2-(6-oxo-3-pyrazol-1-ylpyridazin-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 90517531

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one (CID 90517552) is 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one is CC(C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1)n1nc(-n2cccn2)ccc1=O.
What is the InChIKey of 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is PSUVVBKUCKNIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c1-21(33-25(34)14-13-24(29-33)32-16-8-15-28-32)27(35)31-19-17-30(18-20-31)26(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-16,21,26H,17-20H2,1H3.
What are the key properties of 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one?
2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 468.56 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzhydrylpiperazin-1-yl)-1-oxopropan-2-yl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 90517552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).