(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

C19H17BrN4O2 — CID 69184767

IUPAC(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(Br)c3)c(/C=C/C(=O)O)c(C3CC3)nc21
InChIInChI=1S/C19H17BrN4O2/c1-2-24-19-15(10-22-24)17(12-7-13(20)9-21-8-12)14(5-6-16(25)26)18(23-19)11-3-4-11/h5-11H,2-4H2,1H3,(H,25,26)/b6-5+
InChIKeyHVWFRBUPXHYTHB-AATRIKPKSA-N
MW413.28 g/mol
LogP4.25
Rot. Bonds5

About (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid

(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (PubChem CID 69184767) has the molecular formula C19H17BrN4O2 and a molecular weight of 413.28 g/mol. Its IUPAC name is (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
PubChem CID69184767
Molecular FormulaC19H17BrN4O2
Molecular Weight413.28 g/mol
Exact Mass412.05
IUPAC Name(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid
SMILESCCn1ncc2c(-c3cncc(Br)c3)c(/C=C/C(=O)O)c(C3CC3)nc21
InChIInChI=1S/C19H17BrN4O2/c1-2-24-19-15(10-22-24)17(12-7-13(20)9-21-8-12)14(5-6-16(25)26)18(23-19)11-3-4-11/h5-11H,2-4H2,1H3,(H,25,26)/b6-5+
InChIKeyHVWFRBUPXHYTHB-AATRIKPKSA-N
XLogP4.25
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid (CID 69184767) is (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is CCn1ncc2c(-c3cncc(Br)c3)c(/C=C/C(=O)O)c(C3CC3)nc21.
What is the InChIKey of (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
The InChIKey is HVWFRBUPXHYTHB-AATRIKPKSA-N. The full InChI is InChI=1S/C19H17BrN4O2/c1-2-24-19-15(10-22-24)17(12-7-13(20)9-21-8-12)14(5-6-16(25)26)18(23-19)11-3-4-11/h5-11H,2-4H2,1H3,(H,25,26)/b6-5+.
What are the key properties of (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid?
(E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid has a molecular weight of 413.28 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(5-bromo-3-pyridinyl)-6-cyclopropyl-1-ethylpyrazolo[3,4-b]pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 69184767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).