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

C21H16N4O2S — CID 171350228

IUPAC1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4cccnc4)nc3c2)CC1c1cccs1
InChIInChI=1S/C21H16N4O2S/c1-13(26)25-18(20-5-3-9-28-20)11-16(24-25)14-6-7-19-17(10-14)23-21(27-19)15-4-2-8-22-12-15/h2-10,12,18H,11H2,1H3
InChIKeyCXUNDQKLRNOJTI-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.65
Rot. Bonds3

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

1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171350228) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID171350228
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCC(=O)N1N=C(c2ccc3oc(-c4cccnc4)nc3c2)CC1c1cccs1
InChIInChI=1S/C21H16N4O2S/c1-13(26)25-18(20-5-3-9-28-20)11-16(24-25)14-6-7-19-17(10-14)23-21(27-19)15-4-2-8-22-12-15/h2-10,12,18H,11H2,1H3
InChIKeyCXUNDQKLRNOJTI-UHFFFAOYSA-N
XLogP4.65
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 171350228) is 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is CC(=O)N1N=C(c2ccc3oc(-c4cccnc4)nc3c2)CC1c1cccs1.
What is the InChIKey of 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is CXUNDQKLRNOJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-13(26)25-18(20-5-3-9-28-20)11-16(24-25)14-6-7-19-17(10-14)23-21(27-19)15-4-2-8-22-12-15/h2-10,12,18H,11H2,1H3.
What are the key properties of 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 388.45 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171350228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).