1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

C22H17N3O2S — CID 171352491

IUPAC1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4ccccc4)nc3c2)CC1c1cccs1
InChIInChI=1S/C22H17N3O2S/c1-14(26)25-19(21-8-5-11-28-21)13-17(24-25)16-9-10-20-18(12-16)23-22(27-20)15-6-3-2-4-7-15/h2-12,19H,13H2,1H3
InChIKeyHOLXFCKRUFXHED-UHFFFAOYSA-N
MW387.46 g/mol
LogP5.25
Rot. Bonds3

About 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone

1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171352491) has the molecular formula C22H17N3O2S and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID171352491
Molecular FormulaC22H17N3O2S
Molecular Weight387.46 g/mol
Exact Mass387.10
IUPAC Name1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4ccccc4)nc3c2)CC1c1cccs1
InChIInChI=1S/C22H17N3O2S/c1-14(26)25-19(21-8-5-11-28-21)13-17(24-25)16-9-10-20-18(12-16)23-22(27-20)15-6-3-2-4-7-15/h2-12,19H,13H2,1H3
InChIKeyHOLXFCKRUFXHED-UHFFFAOYSA-N
XLogP5.25
TPSA58.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 171352491) is 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3oc(-c4ccccc4)nc3c2)CC1c1cccs1.
What is the InChIKey of 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is HOLXFCKRUFXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S/c1-14(26)25-19(21-8-5-11-28-21)13-17(24-25)16-9-10-20-18(12-16)23-22(27-20)15-6-3-2-4-7-15/h2-12,19H,13H2,1H3.
What are the key properties of 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 387.46 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-phenyl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171352491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).