2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

C23H26N6O3 — CID 126916097

IUPAC2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(C1Cc2ccccc2CO1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C23H26N6O3/c30-22-7-6-21(28-9-3-8-24-28)25-29(22)15-12-26-10-13-27(14-11-26)23(31)20-16-18-4-1-2-5-19(18)17-32-20/h1-9,20H,10-17H2
InChIKeyPPEYIWZITPZGRC-UHFFFAOYSA-N
MW434.50 g/mol
LogP0.71
Rot. Bonds5

About 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one

2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (PubChem CID 126916097) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
PubChem CID126916097
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one
SMILESO=C(C1Cc2ccccc2CO1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1
InChIInChI=1S/C23H26N6O3/c30-22-7-6-21(28-9-3-8-24-28)25-29(22)15-12-26-10-13-27(14-11-26)23(31)20-16-18-4-1-2-5-19(18)17-32-20/h1-9,20H,10-17H2
InChIKeyPPEYIWZITPZGRC-UHFFFAOYSA-N
XLogP0.71
TPSA85.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The IUPAC name of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one (CID 126916097) is 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The canonical SMILES for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is O=C(C1Cc2ccccc2CO1)N1CCN(CCn2nc(-n3cccn3)ccc2=O)CC1.
What is the InChIKey of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
The InChIKey is PPEYIWZITPZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O3/c30-22-7-6-21(28-9-3-8-24-28)25-29(22)15-12-26-10-13-27(14-11-26)23(31)20-16-18-4-1-2-5-19(18)17-32-20/h1-9,20H,10-17H2.
What are the key properties of 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one?
2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one has a molecular weight of 434.50 g/mol, XLogP of 0.71, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6-pyrazol-1-ylpyridazin-3-one is sourced from PubChem (CID 126916097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).