(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one

C20H22N4O2 — CID 67467956

IUPAC(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccn4C)oc3c2)[C@@H]1C
InChIInChI=1S/C20H22N4O2/c1-4-6-14-12(2)18(22-23-19(14)25)13-8-9-15-17(11-13)26-20(21-15)16-7-5-10-24(16)3/h5,7-12,14H,4,6H2,1-3H3,(H,23,25)/t12-,14-/m1/s1
InChIKeyODOXUJACXXJMEW-TZMCWYRMSA-N
MW350.42 g/mol
LogP3.72
Rot. Bonds4

About (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one

(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67467956) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67467956
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccn4C)oc3c2)[C@@H]1C
InChIInChI=1S/C20H22N4O2/c1-4-6-14-12(2)18(22-23-19(14)25)13-8-9-15-17(11-13)26-20(21-15)16-7-5-10-24(16)3/h5,7-12,14H,4,6H2,1-3H3,(H,23,25)/t12-,14-/m1/s1
InChIKeyODOXUJACXXJMEW-TZMCWYRMSA-N
XLogP3.72
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one (CID 67467956) is (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one is CCC[C@H]1C(=O)NN=C(c2ccc3nc(-c4cccn4C)oc3c2)[C@@H]1C.
What is the InChIKey of (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is ODOXUJACXXJMEW-TZMCWYRMSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-4-6-14-12(2)18(22-23-19(14)25)13-8-9-15-17(11-13)26-20(21-15)16-7-5-10-24(16)3/h5,7-12,14H,4,6H2,1-3H3,(H,23,25)/t12-,14-/m1/s1.
What are the key properties of (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
(4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 350.42 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-methyl-3-[2-(1-methylpyrrol-2-yl)-1,3-benzoxazol-6-yl]-5-propyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67467956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).