(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal

C17H14N2O3 — CID 170063313

IUPAC(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal
SMILESCO/C=C(/C(=O)C=O)n1ncc2ccc(C#CC3CC3)cc21
InChIInChI=1S/C17H14N2O3/c1-22-11-16(17(21)10-20)19-15-8-13(5-4-12-2-3-12)6-7-14(15)9-18-19/h6-12H,2-3H2,1H3/b16-11-
InChIKeyJQTNTFOUWGJIND-WJDWOHSUSA-N
MW294.31 g/mol
LogP2.01
Rot. Bonds4

About (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal

(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal (PubChem CID 170063313) has the molecular formula C17H14N2O3 and a molecular weight of 294.31 g/mol. Its IUPAC name is (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal.

Molecular Properties

Compound Name(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal
PubChem CID170063313
Molecular FormulaC17H14N2O3
Molecular Weight294.31 g/mol
Exact Mass294.10
IUPAC Name(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal
SMILESCO/C=C(/C(=O)C=O)n1ncc2ccc(C#CC3CC3)cc21
InChIInChI=1S/C17H14N2O3/c1-22-11-16(17(21)10-20)19-15-8-13(5-4-12-2-3-12)6-7-14(15)9-18-19/h6-12H,2-3H2,1H3/b16-11-
InChIKeyJQTNTFOUWGJIND-WJDWOHSUSA-N
XLogP2.01
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal?
The IUPAC name of (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal (CID 170063313) is (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal.
What is the SMILES notation for (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal?
The canonical SMILES for (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal is CO/C=C(/C(=O)C=O)n1ncc2ccc(C#CC3CC3)cc21.
What is the InChIKey of (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal?
The InChIKey is JQTNTFOUWGJIND-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H14N2O3/c1-22-11-16(17(21)10-20)19-15-8-13(5-4-12-2-3-12)6-7-14(15)9-18-19/h6-12H,2-3H2,1H3/b16-11-.
What are the key properties of (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal?
(Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal has a molecular weight of 294.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[6-(2-cyclopropylethynyl)indazol-1-yl]-4-methoxy-2-oxobut-3-enal is sourced from PubChem (CID 170063313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).