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

C20H19N3O2 — CID 67462498

IUPAC(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C20H19N3O2/c1-3-15-12(2)18(22-23-19(15)24)14-9-10-16-17(11-14)25-20(21-16)13-7-5-4-6-8-13/h4-12,15H,3H2,1-2H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyJWSNHFHRGRQMPP-WFASDCNBSA-N
MW333.39 g/mol
LogP3.99
Rot. Bonds3

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

(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67462498) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67462498
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
SMILESCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C
InChIInChI=1S/C20H19N3O2/c1-3-15-12(2)18(22-23-19(15)24)14-9-10-16-17(11-14)25-20(21-16)13-7-5-4-6-8-13/h4-12,15H,3H2,1-2H3,(H,23,24)/t12-,15-/m0/s1
InChIKeyJWSNHFHRGRQMPP-WFASDCNBSA-N
XLogP3.99
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Benzoxazole, 2-methyl-5-phenyl-
CID 112786
BI 99179
CID 51346964
Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
Benzoxazole, 2-phenyl-
CID 70030
2-p-Tolylbenzoxazole
CID 70039
4,4'-Bis(2-benzoxazolyl)stilbene
CID 73744
2-(2'-Methylphenyl)benzoxazole
CID 154899
3-(5-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 348698
2-(2-Methylphenyl)-1,3-benzoxazol-5-amine
CID 644436
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
3-(5,7-Dimethyl-1,3-benzoxazol-2-yl)aniline
CID 721040

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one (CID 67462498) is (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is CC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccccc4)oc3c2)[C@H]1C.
What is the InChIKey of (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JWSNHFHRGRQMPP-WFASDCNBSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-15-12(2)18(22-23-19(15)24)14-9-10-16-17(11-14)25-20(21-16)13-7-5-4-6-8-13/h4-12,15H,3H2,1-2H3,(H,23,24)/t12-,15-/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one?
(4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 333.39 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-4-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67462498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).