6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole

C21H18N4OS — CID 126738452

IUPAC6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole
SMILESCc1ccc2nc(-c3cc(-c4cccs4)nc4c3cnn4C(C)C)oc2c1
InChIInChI=1S/C21H18N4OS/c1-12(2)25-20-15(11-22-25)14(10-17(23-20)19-5-4-8-27-19)21-24-16-7-6-13(3)9-18(16)26-21/h4-12H,1-3H3
InChIKeyJKKVNBCNLKEQOK-UHFFFAOYSA-N
MW374.47 g/mol
LogP5.86
Rot. Bonds3

About 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole

6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole (PubChem CID 126738452) has the molecular formula C21H18N4OS and a molecular weight of 374.47 g/mol. Its IUPAC name is 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole.

Molecular Properties

Compound Name6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole
PubChem CID126738452
Molecular FormulaC21H18N4OS
Molecular Weight374.47 g/mol
Exact Mass374.12
IUPAC Name6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole
SMILESCc1ccc2nc(-c3cc(-c4cccs4)nc4c3cnn4C(C)C)oc2c1
InChIInChI=1S/C21H18N4OS/c1-12(2)25-20-15(11-22-25)14(10-17(23-20)19-5-4-8-27-19)21-24-16-7-6-13(3)9-18(16)26-21/h4-12H,1-3H3
InChIKeyJKKVNBCNLKEQOK-UHFFFAOYSA-N
XLogP5.86
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.47
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole?
The IUPAC name of 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole (CID 126738452) is 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole.
What is the SMILES notation for 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole?
The canonical SMILES for 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole is Cc1ccc2nc(-c3cc(-c4cccs4)nc4c3cnn4C(C)C)oc2c1.
What is the InChIKey of 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole?
The InChIKey is JKKVNBCNLKEQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS/c1-12(2)25-20-15(11-22-25)14(10-17(23-20)19-5-4-8-27-19)21-24-16-7-6-13(3)9-18(16)26-21/h4-12H,1-3H3.
What are the key properties of 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole?
6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole has a molecular weight of 374.47 g/mol, XLogP of 5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(1-propan-2-yl-6-thiophen-2-ylpyrazolo[5,4-b]pyridin-4-yl)-1,3-benzoxazole is sourced from PubChem (CID 126738452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).