4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile

C14H14FN3O — CID 107906593

IUPAC4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1nn(Cc2cc(F)ccc2C#N)c(C)c1CO
InChIInChI=1S/C14H14FN3O/c1-9-14(8-19)10(2)18(17-9)7-12-5-13(15)4-3-11(12)6-16/h3-5,19H,7-8H2,1-2H3
InChIKeyUATGSJZKVBGCGO-UHFFFAOYSA-N
MW259.28 g/mol
LogP2.05
Rot. Bonds3

About 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile

4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (PubChem CID 107906593) has the molecular formula C14H14FN3O and a molecular weight of 259.28 g/mol. Its IUPAC name is 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
PubChem CID107906593
Molecular FormulaC14H14FN3O
Molecular Weight259.28 g/mol
Exact Mass259.11
IUPAC Name4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
SMILESCc1nn(Cc2cc(F)ccc2C#N)c(C)c1CO
InChIInChI=1S/C14H14FN3O/c1-9-14(8-19)10(2)18(17-9)7-12-5-13(15)4-3-11(12)6-16/h3-5,19H,7-8H2,1-2H3
InChIKeyUATGSJZKVBGCGO-UHFFFAOYSA-N
XLogP2.05
TPSA61.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzonitrile
CID 103864159
2-[(3-amino-5-methylpyrazol-1-yl)methyl]-4-fluorobenzonitrile
CID 114253268
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
[1-[(2-bromo-5-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanamine
CID 62728744
3-[[4-(ethylaminomethyl)-3,5-dimethylpyrazol-1-yl]methyl]-4-fluorobenzonitrile
CID 43647744
4-fluoro-2-[(5-iodo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114014266
[1-[(2-bromophenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647395
[3,5-dimethyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]methanol
CID 115069729
[1-[(5-chloro-2-methoxyphenyl)methyl]-3,5-dimethylpyrazol-4-yl]methanol
CID 43647441
1-[1-[(2-bromo-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-methylmethanamine
CID 43647625
[5-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]phenyl]methanamine
CID 63289261
4-fluoro-2-[(3,4,5-trimethylpyrazol-1-yl)methyl]benzenecarbothioamide
CID 64763952

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile (CID 107906593) is 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is Cc1nn(Cc2cc(F)ccc2C#N)c(C)c1CO.
What is the InChIKey of 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
The InChIKey is UATGSJZKVBGCGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O/c1-9-14(8-19)10(2)18(17-9)7-12-5-13(15)4-3-11(12)6-16/h3-5,19H,7-8H2,1-2H3.
What are the key properties of 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile?
4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile has a molecular weight of 259.28 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 107906593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).