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

C21H20ClN3O2 — CID 67466298

IUPAC(4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)[C@H]1C
InChIInChI=1S/C21H20ClN3O2/c1-3-4-16-12(2)19(24-25-20(16)26)14-7-10-17-18(11-14)27-21(23-17)13-5-8-15(22)9-6-13/h5-12,16H,3-4H2,1-2H3,(H,25,26)/t12-,16-/m0/s1
InChIKeyNKOSLIBMQBNFTM-LRDDRELGSA-N
MW381.86 g/mol
LogP5.03
Rot. Bonds4

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

(4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 67466298) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name(4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one
PubChem CID67466298
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name(4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one
SMILESCCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)[C@H]1C
InChIInChI=1S/C21H20ClN3O2/c1-3-4-16-12(2)19(24-25-20(16)26)14-7-10-17-18(11-14)27-21(23-17)13-5-8-15(22)9-6-13/h5-12,16H,3-4H2,1-2H3,(H,25,26)/t12-,16-/m0/s1
InChIKeyNKOSLIBMQBNFTM-LRDDRELGSA-N
XLogP5.03
TPSA67.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4R,5S)-4-ethyl-5-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67464878
3-[2-(4-ethoxyphenyl)-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 123498547
3-(4-chlorophenyl)-4-propyl-1,4-dihydropyrazol-5-one
CID 67712168
5-methyl-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67466143
2-(4-chlorophenyl)-6-methyl-1,3-benzoxazole
CID 4154393
6-butyl-2-(3,5-dichlorophenyl)-1,3-benzoxazole
CID 163207320
(4S)-4-methoxy-3-(2-phenyl-1,3-benzoxazol-6-yl)-4,5-dihydro-1H-pyridazin-6-one
CID 67466151
2-(4-chlorophenyl)-1,3-benzoxazole-6-carbaldehyde
CID 12703739
4-methyl-3-[2-(4-phenylmethoxyphenyl)-1,3-benzoxazol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
CID 54591955
3-[2-[4-(cyclohexylmethoxy)phenyl]-1,3-benzoxazol-6-yl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 123903068
6-(4-chlorophenoxy)-2-[4-(3-chloropropoxy)phenyl]-1,3-benzoxazole
CID 142715895
2-(4-bromophenyl)-6-chloro-1,3-benzoxazole
CID 53497105

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one (CID 67466298) is (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one is CCC[C@@H]1C(=O)NN=C(c2ccc3nc(-c4ccc(Cl)cc4)oc3c2)[C@H]1C.
What is the InChIKey of (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is NKOSLIBMQBNFTM-LRDDRELGSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-3-4-16-12(2)19(24-25-20(16)26)14-7-10-17-18(11-14)27-21(23-17)13-5-8-15(22)9-6-13/h5-12,16H,3-4H2,1-2H3,(H,25,26)/t12-,16-/m0/s1.
What are the key properties of (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one?
(4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 381.86 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[2-(4-chlorophenyl)-1,3-benzoxazol-6-yl]-4-methyl-5-propyl-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 67466298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).