(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one

C16H22N4O — CID 68726217

IUPAC(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
SMILESCCc1nn(C(C)C)c2nc(C(=O)/C=C/N(C)C)ccc12
InChIInChI=1S/C16H22N4O/c1-6-13-12-7-8-14(15(21)9-10-19(4)5)17-16(12)20(18-13)11(2)3/h7-11H,6H2,1-5H3/b10-9+
InChIKeyUBFUBUMCVPHCRA-MDZDMXLPSA-N
MW286.38 g/mol
LogP2.83
Rot. Bonds5

About (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one

(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one (PubChem CID 68726217) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
PubChem CID68726217
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one
SMILESCCc1nn(C(C)C)c2nc(C(=O)/C=C/N(C)C)ccc12
InChIInChI=1S/C16H22N4O/c1-6-13-12-7-8-14(15(21)9-10-19(4)5)17-16(12)20(18-13)11(2)3/h7-11H,6H2,1-5H3/b10-9+
InChIKeyUBFUBUMCVPHCRA-MDZDMXLPSA-N
XLogP2.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one (CID 68726217) is (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one is CCc1nn(C(C)C)c2nc(C(=O)/C=C/N(C)C)ccc12.
What is the InChIKey of (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one?
The InChIKey is UBFUBUMCVPHCRA-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H22N4O/c1-6-13-12-7-8-14(15(21)9-10-19(4)5)17-16(12)20(18-13)11(2)3/h7-11H,6H2,1-5H3/b10-9+.
What are the key properties of (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one?
(E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one has a molecular weight of 286.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-(3-ethyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-6-yl)prop-2-en-1-one is sourced from PubChem (CID 68726217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).