3-(4-butoxyphenyl)-1-methylpyrazole

C14H18N2O — CID 11229979

IUPAC3-(4-butoxyphenyl)-1-methylpyrazole
SMILESCCCCOc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-11-17-13-7-5-12(6-8-13)14-9-10-16(2)15-14/h5-10H,3-4,11H2,1-2H3
InChIKeyVMKNDIQDOBATQU-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.27
Rot. Bonds5

About 3-(4-butoxyphenyl)-1-methylpyrazole

3-(4-butoxyphenyl)-1-methylpyrazole (PubChem CID 11229979) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-1-methylpyrazole.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-1-methylpyrazole
PubChem CID11229979
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(4-butoxyphenyl)-1-methylpyrazole
SMILESCCCCOc1ccc(-c2ccn(C)n2)cc1
InChIInChI=1S/C14H18N2O/c1-3-4-11-17-13-7-5-12(6-8-13)14-9-10-16(2)15-14/h5-10H,3-4,11H2,1-2H3
InChIKeyVMKNDIQDOBATQU-UHFFFAOYSA-N
XLogP3.27
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
Jnj-42259152
CID 51353528
3-fluoro-4-[(2S)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471321
3-Methoxy-4-[2-[3-(2-methylpyrazol-3-yl)phenoxy]ethoxy]benzonitrile
CID 138471340
(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6894322
3-(4-Methoxyphenyl)-1H-Pyrazole
CID 599984
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
[4-(4-Methoxyphenyl)-1-phenylpyrazol-3-yl]methanol
CID 2512462
3-[4-(4-Fluoro-phenoxy)-phenyl]-pyrazole-1-carboxylic acid amide
CID 9861009
3-(1-benzyl-5-phenylpyrazol-3-yl)oxy-N,N-dimethylpropan-1-amine
CID 9905772
3-[4-(2,4-Difluoro-phenoxy)-phenyl]-pyrazole-1-carboxylic acid amide
CID 9948785
1-(4-Octylphenoxy)-3-(pyrazol-1-yl)propan-2-one
CID 9949350

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-1-methylpyrazole?
The IUPAC name of 3-(4-butoxyphenyl)-1-methylpyrazole (CID 11229979) is 3-(4-butoxyphenyl)-1-methylpyrazole.
What is the SMILES notation for 3-(4-butoxyphenyl)-1-methylpyrazole?
The canonical SMILES for 3-(4-butoxyphenyl)-1-methylpyrazole is CCCCOc1ccc(-c2ccn(C)n2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-1-methylpyrazole?
The InChIKey is VMKNDIQDOBATQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-4-11-17-13-7-5-12(6-8-13)14-9-10-16(2)15-14/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 3-(4-butoxyphenyl)-1-methylpyrazole?
3-(4-butoxyphenyl)-1-methylpyrazole has a molecular weight of 230.31 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-1-methylpyrazole is sourced from PubChem (CID 11229979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).