5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile

C15H16FN3O2 — CID 123948907

IUPAC5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile
SMILESCc1c(C#N)n[nH]c1CCCOc1ccc(F)cc1CO
InChIInChI=1S/C15H16FN3O2/c1-10-13(18-19-14(10)8-17)3-2-6-21-15-5-4-12(16)7-11(15)9-20/h4-5,7,20H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyDCXXLYRLMHHPRO-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.23
Rot. Bonds6

About 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile

5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile (PubChem CID 123948907) has the molecular formula C15H16FN3O2 and a molecular weight of 289.31 g/mol. Its IUPAC name is 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile
PubChem CID123948907
Molecular FormulaC15H16FN3O2
Molecular Weight289.31 g/mol
Exact Mass289.12
IUPAC Name5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile
SMILESCc1c(C#N)n[nH]c1CCCOc1ccc(F)cc1CO
InChIInChI=1S/C15H16FN3O2/c1-10-13(18-19-14(10)8-17)3-2-6-21-15-5-4-12(16)7-11(15)9-20/h4-5,7,20H,2-3,6,9H2,1H3,(H,18,19)
InChIKeyDCXXLYRLMHHPRO-UHFFFAOYSA-N
XLogP2.23
TPSA81.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-fluoro-2-hexoxyphenyl)methanol
CID 91657337
[5-fluoro-2-[2-(4-methyl-1,3-thiazol-5-yl)ethoxy]phenyl]methanol
CID 113223111
2-[4-fluoro-2-(hydroxymethyl)phenoxy]acetonitrile
CID 107698327
[5-fluoro-2-(2-methylsulfanylethoxy)phenyl]methanol
CID 107698407
[2-[2-(dimethylamino)ethoxy]-5-fluorophenyl]methanol
CID 107698691
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-prop-2-ynylacetamide
CID 107698541
5-[2-(chloromethyl)-4-fluorophenoxy]pentanenitrile
CID 107698739
[5-fluoro-2-[(4-methylphenyl)methoxy]phenyl]methanol
CID 107698416
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-N-(3-methoxypropyl)acetamide
CID 107698563
2-fluoro-5-[[4-fluoro-2-(hydroxymethyl)phenoxy]methyl]benzonitrile
CID 107882495
[5-fluoro-2-[(2,4,6-trimethylphenyl)methoxy]phenyl]methanol
CID 107698387
[5-fluoro-2-[(2-methylphenyl)methoxy]phenyl]methanol
CID 107698567

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile?
The IUPAC name of 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile (CID 123948907) is 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile.
What is the SMILES notation for 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile?
The canonical SMILES for 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile is Cc1c(C#N)n[nH]c1CCCOc1ccc(F)cc1CO.
What is the InChIKey of 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile?
The InChIKey is DCXXLYRLMHHPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O2/c1-10-13(18-19-14(10)8-17)3-2-6-21-15-5-4-12(16)7-11(15)9-20/h4-5,7,20H,2-3,6,9H2,1H3,(H,18,19).
What are the key properties of 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile?
5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile has a molecular weight of 289.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-fluoro-2-(hydroxymethyl)phenoxy]propyl]-4-methyl-1H-pyrazole-3-carbonitrile is sourced from PubChem (CID 123948907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).