ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine

C14H18N4 — CID 143860341

IUPACethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine
SMILESC=C/C=C(\C=C)c1[nH]nc2ncc(N)cc12.CC
InChIInChI=1S/C12H12N4.C2H6/c1-3-5-8(4-2)11-10-6-9(13)7-14-12(10)16-15-11;1-2/h3-7H,1-2,13H2,(H,14,15,16);1-2H3/b8-5+;
InChIKeyWHDUEKJMFMFMSN-HAAWTFQLSA-N
MW242.33 g/mol
LogP3.32
Rot. Bonds3

About ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine

ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine (PubChem CID 143860341) has the molecular formula C14H18N4 and a molecular weight of 242.33 g/mol. Its IUPAC name is ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine.

Molecular Properties

Compound Nameethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine
PubChem CID143860341
Molecular FormulaC14H18N4
Molecular Weight242.33 g/mol
Exact Mass242.15
IUPAC Nameethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine
SMILESC=C/C=C(\C=C)c1[nH]nc2ncc(N)cc12.CC
InChIInChI=1S/C12H12N4.C2H6/c1-3-5-8(4-2)11-10-6-9(13)7-14-12(10)16-15-11;1-2/h3-7H,1-2,13H2,(H,14,15,16);1-2H3/b8-5+;
InChIKeyWHDUEKJMFMFMSN-HAAWTFQLSA-N
XLogP3.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.33
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine?
The IUPAC name of ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine (CID 143860341) is ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine.
What is the SMILES notation for ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine?
The canonical SMILES for ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine is C=C/C=C(\C=C)c1[nH]nc2ncc(N)cc12.CC.
What is the InChIKey of ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine?
The InChIKey is WHDUEKJMFMFMSN-HAAWTFQLSA-N. The full InChI is InChI=1S/C12H12N4.C2H6/c1-3-5-8(4-2)11-10-6-9(13)7-14-12(10)16-15-11;1-2/h3-7H,1-2,13H2,(H,14,15,16);1-2H3/b8-5+;.
What are the key properties of ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine?
ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine has a molecular weight of 242.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(3E)-hexa-1,3,5-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-5-amine is sourced from PubChem (CID 143860341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).