5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile

C15H14FN3O — CID 67120037

IUPAC5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESC/C=C(/C)c1c(C#N)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C15H14FN3O/c1-4-9(2)15-12(8-17)10(3)18-19(15)14-6-5-11(20)7-13(14)16/h4-7,20H,1-3H3/b9-4-
InChIKeyHCTQKNGCLGTPJI-WTKPLQERSA-N
MW271.30 g/mol
LogP3.32
Rot. Bonds2

About 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile

5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile (PubChem CID 67120037) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
PubChem CID67120037
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESC/C=C(/C)c1c(C#N)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C15H14FN3O/c1-4-9(2)15-12(8-17)10(3)18-19(15)14-6-5-11(20)7-13(14)16/h4-7,20H,1-3H3/b9-4-
InChIKeyHCTQKNGCLGTPJI-WTKPLQERSA-N
XLogP3.32
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile (CID 67120037) is 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile is C/C=C(/C)c1c(C#N)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The InChIKey is HCTQKNGCLGTPJI-WTKPLQERSA-N. The full InChI is InChI=1S/C15H14FN3O/c1-4-9(2)15-12(8-17)10(3)18-19(15)14-6-5-11(20)7-13(14)16/h4-7,20H,1-3H3/b9-4-.
What are the key properties of 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile has a molecular weight of 271.30 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-but-2-en-2-yl]-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 67120037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).