2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

C23H25N5O3 — CID 126929983

IUPAC2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)C4OCCc5ccccc54)C3)n2)n1
InChIInChI=1S/C23H25N5O3/c1-15-11-16(2)28(24-15)20-7-8-21(29)27(25-20)14-17-12-26(13-17)23(30)22-19-6-4-3-5-18(19)9-10-31-22/h3-8,11,17,22H,9-10,12-14H2,1-2H3
InChIKeyWZYOLOYWMBTXAF-UHFFFAOYSA-N
MW419.49 g/mol
LogP1.82
Rot. Bonds4

About 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one

2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (PubChem CID 126929983) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
PubChem CID126929983
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one
SMILESCc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)C4OCCc5ccccc54)C3)n2)n1
InChIInChI=1S/C23H25N5O3/c1-15-11-16(2)28(24-15)20-7-8-21(29)27(25-20)14-17-12-26(13-17)23(30)22-19-6-4-3-5-18(19)9-10-31-22/h3-8,11,17,22H,9-10,12-14H2,1-2H3
InChIKeyWZYOLOYWMBTXAF-UHFFFAOYSA-N
XLogP1.82
TPSA82.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The IUPAC name of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one (CID 126929983) is 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one.
What is the SMILES notation for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The canonical SMILES for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is Cc1cc(C)n(-c2ccc(=O)n(CC3CN(C(=O)C4OCCc5ccccc54)C3)n2)n1.
What is the InChIKey of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
The InChIKey is WZYOLOYWMBTXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-15-11-16(2)28(24-15)20-7-8-21(29)27(25-20)14-17-12-26(13-17)23(30)22-19-6-4-3-5-18(19)9-10-31-22/h3-8,11,17,22H,9-10,12-14H2,1-2H3.
What are the key properties of 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one?
2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one has a molecular weight of 419.49 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-1H-isochromene-1-carbonyl)azetidin-3-yl]methyl]-6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-one is sourced from PubChem (CID 126929983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).