4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C17H16N4 — CID 129312907

IUPAC4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=C/C(=C\C=C/C)n1cc(-c2ccnc3[nH]ccc23)cn1
InChIInChI=1S/C17H16N4/c1-3-5-6-14(4-2)21-12-13(11-20-21)15-7-9-18-17-16(15)8-10-19-17/h3-12H,2H2,1H3,(H,18,19)/b5-3-,14-6+
InChIKeySLNDEDCVAFELEX-RGWZVXDZSA-N
MW276.34 g/mol
LogP4.03
Rot. Bonds4

About 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 129312907) has the molecular formula C17H16N4 and a molecular weight of 276.34 g/mol. Its IUPAC name is 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID129312907
Molecular FormulaC17H16N4
Molecular Weight276.34 g/mol
Exact Mass276.14
IUPAC Name4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESC=C/C(=C\C=C/C)n1cc(-c2ccnc3[nH]ccc23)cn1
InChIInChI=1S/C17H16N4/c1-3-5-6-14(4-2)21-12-13(11-20-21)15-7-9-18-17-16(15)8-10-19-17/h3-12H,2H2,1H3,(H,18,19)/b5-3-,14-6+
InChIKeySLNDEDCVAFELEX-RGWZVXDZSA-N
XLogP4.03
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 54.03
H-Bond Donors ≤ 51
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 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 129312907) is 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is C=C/C(=C\C=C/C)n1cc(-c2ccnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is SLNDEDCVAFELEX-RGWZVXDZSA-N. The full InChI is InChI=1S/C17H16N4/c1-3-5-6-14(4-2)21-12-13(11-20-21)15-7-9-18-17-16(15)8-10-19-17/h3-12H,2H2,1H3,(H,18,19)/b5-3-,14-6+.
What are the key properties of 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 276.34 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(3E,5Z)-hepta-1,3,5-trien-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 129312907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).