(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol

C12H17FN2O — CID 167116002

IUPAC(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol
SMILESC=C/C=C(/F)CC(O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H17FN2O/c1-5-6-10(13)7-11(16)12-8(2)14-15(4)9(12)3/h5-6,11,16H,1,7H2,2-4H3/b10-6+
InChIKeyYTKXDVOSZQEBFL-UXBLZVDNSA-N
MW224.28 g/mol
LogP2.50
Rot. Bonds4

About (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol

(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol (PubChem CID 167116002) has the molecular formula C12H17FN2O and a molecular weight of 224.28 g/mol. Its IUPAC name is (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol.

Molecular Properties

Compound Name(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol
PubChem CID167116002
Molecular FormulaC12H17FN2O
Molecular Weight224.28 g/mol
Exact Mass224.13
IUPAC Name(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol
SMILESC=C/C=C(/F)CC(O)c1c(C)nn(C)c1C
InChIInChI=1S/C12H17FN2O/c1-5-6-10(13)7-11(16)12-8(2)14-15(4)9(12)3/h5-6,11,16H,1,7H2,2-4H3/b10-6+
InChIKeyYTKXDVOSZQEBFL-UXBLZVDNSA-N
XLogP2.50
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.50
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 (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol?
The IUPAC name of (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol (CID 167116002) is (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol.
What is the SMILES notation for (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol?
The canonical SMILES for (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol is C=C/C=C(/F)CC(O)c1c(C)nn(C)c1C.
What is the InChIKey of (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol?
The InChIKey is YTKXDVOSZQEBFL-UXBLZVDNSA-N. The full InChI is InChI=1S/C12H17FN2O/c1-5-6-10(13)7-11(16)12-8(2)14-15(4)9(12)3/h5-6,11,16H,1,7H2,2-4H3/b10-6+.
What are the key properties of (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol?
(3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol has a molecular weight of 224.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-fluoro-1-(1,3,5-trimethylpyrazol-4-yl)hexa-3,5-dien-1-ol is sourced from PubChem (CID 167116002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).