3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

C21H19N5O3 — CID 69184037

IUPAC3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(C=CC(=O)O)c(-c3cc(C)on3)nc21
InChIInChI=1S/C21H19N5O3/c1-4-26-21-16(11-23-26)19(14-7-12(2)9-22-10-14)15(5-6-18(27)28)20(24-21)17-8-13(3)29-25-17/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyUGOGLCIAUIMWQE-UHFFFAOYSA-N
MW389.42 g/mol
LogP3.88
Rot. Bonds5

About 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 69184037) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID69184037
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(C)c3)c(C=CC(=O)O)c(-c3cc(C)on3)nc21
InChIInChI=1S/C21H19N5O3/c1-4-26-21-16(11-23-26)19(14-7-12(2)9-22-10-14)15(5-6-18(27)28)20(24-21)17-8-13(3)29-25-17/h5-11H,4H2,1-3H3,(H,27,28)
InChIKeyUGOGLCIAUIMWQE-UHFFFAOYSA-N
XLogP3.88
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (CID 69184037) is 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is CCn1ncc2c(-c3cncc(C)c3)c(C=CC(=O)O)c(-c3cc(C)on3)nc21.
What is the InChIKey of 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is UGOGLCIAUIMWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-4-26-21-16(11-23-26)19(14-7-12(2)9-22-10-14)15(5-6-18(27)28)20(24-21)17-8-13(3)29-25-17/h5-11H,4H2,1-3H3,(H,27,28).
What are the key properties of 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 389.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-ethyl-6-(5-methyl-1,2-oxazol-3-yl)-4-(5-methyl-3-pyridinyl)pyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69184037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).