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

C23H19N3O3S — CID 171345168

IUPAC1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)cc1
InChIInChI=1S/C23H19N3O3S/c1-14(27)26-20(22-4-3-11-30-22)13-18(25-26)16-7-10-21-19(12-16)24-23(29-21)15-5-8-17(28-2)9-6-15/h3-12,20H,13H2,1-2H3
InChIKeyMWFRSZDQEVMQDQ-UHFFFAOYSA-N
MW417.49 g/mol
LogP5.26
Rot. Bonds4

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

1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (PubChem CID 171345168) has the molecular formula C23H19N3O3S and a molecular weight of 417.49 g/mol. Its IUPAC name is 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
PubChem CID171345168
Molecular FormulaC23H19N3O3S
Molecular Weight417.49 g/mol
Exact Mass417.11
IUPAC Name1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
SMILESCOc1ccc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)cc1
InChIInChI=1S/C23H19N3O3S/c1-14(27)26-20(22-4-3-11-30-22)13-18(25-26)16-7-10-21-19(12-16)24-23(29-21)15-5-8-17(28-2)9-6-15/h3-12,20H,13H2,1-2H3
InChIKeyMWFRSZDQEVMQDQ-UHFFFAOYSA-N
XLogP5.26
TPSA67.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The IUPAC name of 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone (CID 171345168) is 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The canonical SMILES for 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is COc1ccc(-c2nc3cc(C4=NN(C(C)=O)C(c5cccs5)C4)ccc3o2)cc1.
What is the InChIKey of 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
The InChIKey is MWFRSZDQEVMQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3S/c1-14(27)26-20(22-4-3-11-30-22)13-18(25-26)16-7-10-21-19(12-16)24-23(29-21)15-5-8-17(28-2)9-6-15/h3-12,20H,13H2,1-2H3.
What are the key properties of 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone?
1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone has a molecular weight of 417.49 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone is sourced from PubChem (CID 171345168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).