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

C21H21N3O2 — CID 54591103

IUPAC(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C21H21N3O2/c1-3-7-16-13(2)19(23-24-20(16)25)15-10-11-17-18(12-15)26-21(22-17)14-8-5-4-6-9-14/h4-6,8-13,16H,3,7H2,1-2H3,(H,24,25)/t13-,16-/m0/s1
InChIKeyYZYKPCGSVJQAAW-BBRMVZONSA-N
MW347.42 g/mol
LogP4.38
Rot. Bonds4

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

(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 54591103) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID54591103
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C21H21N3O2/c1-3-7-16-13(2)19(23-24-20(16)25)15-10-11-17-18(12-15)26-21(22-17)14-8-5-4-6-9-14/h4-6,8-13,16H,3,7H2,1-2H3,(H,24,25)/t13-,16-/m0/s1
InChIKeyYZYKPCGSVJQAAW-BBRMVZONSA-N
XLogP4.38
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one (CID 54591103) is (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one is CCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C.
What is the InChIKey of (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is YZYKPCGSVJQAAW-BBRMVZONSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-3-7-16-13(2)19(23-24-20(16)25)15-10-11-17-18(12-15)26-21(22-17)14-8-5-4-6-9-14/h4-6,8-13,16H,3,7H2,1-2H3,(H,24,25)/t13-,16-/m0/s1.
What are the key properties of (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
(4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 347.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-5-propyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 54591103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).