4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine

C16H17FN4 — CID 143539169

IUPAC4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine
SMILESC/C=C(F)\C(C)=C/C=C/c1nn(C)cc1-c1ccncn1
InChIInChI=1S/C16H17FN4/c1-4-14(17)12(2)6-5-7-16-13(10-21(3)20-16)15-8-9-18-11-19-15/h4-11H,1-3H3/b7-5+,12-6-,14-4+
InChIKeyHNJSGRVYZLCNBZ-LJGQMJAXSA-N
MW284.34 g/mol
LogP3.71
Rot. Bonds4

About 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine

4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine (PubChem CID 143539169) has the molecular formula C16H17FN4 and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine.

Molecular Properties

Compound Name4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine
PubChem CID143539169
Molecular FormulaC16H17FN4
Molecular Weight284.34 g/mol
Exact Mass284.14
IUPAC Name4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine
SMILESC/C=C(F)\C(C)=C/C=C/c1nn(C)cc1-c1ccncn1
InChIInChI=1S/C16H17FN4/c1-4-14(17)12(2)6-5-7-16-13(10-21(3)20-16)15-8-9-18-11-19-15/h4-11H,1-3H3/b7-5+,12-6-,14-4+
InChIKeyHNJSGRVYZLCNBZ-LJGQMJAXSA-N
XLogP3.71
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine?
The IUPAC name of 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine (CID 143539169) is 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine.
What is the SMILES notation for 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine?
The canonical SMILES for 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine is C/C=C(F)\C(C)=C/C=C/c1nn(C)cc1-c1ccncn1.
What is the InChIKey of 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine?
The InChIKey is HNJSGRVYZLCNBZ-LJGQMJAXSA-N. The full InChI is InChI=1S/C16H17FN4/c1-4-14(17)12(2)6-5-7-16-13(10-21(3)20-16)15-8-9-18-11-19-15/h4-11H,1-3H3/b7-5+,12-6-,14-4+.
What are the key properties of 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine?
4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine has a molecular weight of 284.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(1E,3Z,5E)-5-fluoro-4-methylhepta-1,3,5-trienyl]-1-methylpyrazol-4-yl]pyrimidine is sourced from PubChem (CID 143539169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).