3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile

C14H15N3O — CID 43647357

IUPAC3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1CO
InChIInChI=1S/C14H15N3O/c1-10-14(9-18)11(2)17(16-10)8-13-5-3-4-12(6-13)7-15/h3-6,18H,8-9H2,1-2H3
InChIKeyVSYGKVBYKSYQEI-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.91
Rot. Bonds3

About 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile

3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 43647357) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
PubChem CID43647357
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1nn(Cc2cccc(C#N)c2)c(C)c1CO
InChIInChI=1S/C14H15N3O/c1-10-14(9-18)11(2)17(16-10)8-13-5-3-4-12(6-13)7-15/h3-6,18H,8-9H2,1-2H3
InChIKeyVSYGKVBYKSYQEI-UHFFFAOYSA-N
XLogP1.91
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 97157407
3-[[5-(hydroxymethyl)pyrazol-1-yl]methyl]benzonitrile
CID 70069908
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 107906593
4-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647628
1-benzyl-4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3,5-dimethylpyrazole
CID 13433139
3-[[3-[(3,5-dimethylphenyl)methyl]-6-oxopyridazin-1-yl]methyl]benzonitrile
CID 23659814
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (CID 43647357) is 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is Cc1nn(Cc2cccc(C#N)c2)c(C)c1CO.
What is the InChIKey of 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is VSYGKVBYKSYQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O/c1-10-14(9-18)11(2)17(16-10)8-13-5-3-4-12(6-13)7-15/h3-6,18H,8-9H2,1-2H3.
What are the key properties of 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 241.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 43647357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).