(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

C19H17N3O2 — CID 54591872

IUPAC(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C19H17N3O2/c1-11-12(2)18(23)22-21-17(11)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyHQPIOSYVSREPEV-RYUDHWBXSA-N
MW319.36 g/mol
LogP3.60
Rot. Bonds2

About (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one

(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 54591872) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID54591872
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C19H17N3O2/c1-11-12(2)18(23)22-21-17(11)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23)/t11-,12-/m0/s1
InChIKeyHQPIOSYVSREPEV-RYUDHWBXSA-N
XLogP3.60
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 54591872) is (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is C[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C.
What is the InChIKey of (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is HQPIOSYVSREPEV-RYUDHWBXSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-11-12(2)18(23)22-21-17(11)14-8-9-15-16(10-14)24-19(20-15)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,22,23)/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
(4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 319.36 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4,5-dimethyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 54591872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).