3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole

C16H22N2O — CID 2057777

IUPAC3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1ccc(OCCCCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-7-9-15(10-8-12)19-11-5-4-6-16-13(2)17-18-14(16)3/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyUYCIXFJKJQZJNC-UHFFFAOYSA-N
MW258.36 g/mol
LogP3.74
Rot. Bonds6

About 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole

3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole (PubChem CID 2057777) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
PubChem CID2057777
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
SMILESCc1ccc(OCCCCc2c(C)n[nH]c2C)cc1
InChIInChI=1S/C16H22N2O/c1-12-7-9-15(10-8-12)19-11-5-4-6-16-13(2)17-18-14(16)3/h7-10H,4-6,11H2,1-3H3,(H,17,18)
InChIKeyUYCIXFJKJQZJNC-UHFFFAOYSA-N
XLogP3.74
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[6-(4-methylphenoxy)hexyl]-1H-pyrazole
CID 2057791
4-[5-(3-chlorophenoxy)pentyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332805
4-[4-(2-methoxyphenoxy)butyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 163332795
4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-dimethyl-1H-pyrazole
CID 6482601
4-[4-(2-tert-butylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2304782
4-[2-(3-methoxyphenoxy)ethyl]-3,5-dimethyl-1H-pyrazole;hydrochloride
CID 11948795
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
[3-(4-butoxyphenyl)-5-methyl-1H-pyrazol-4-yl]methanol
CID 54850926
N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-phenoxypropanamide
CID 110717126
1-(6-methoxyhexoxy)-4-methylbenzene
CID 71108625
2-but-3-ynoxy-5-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propoxy]benzoic acid
CID 118886562
11-(4-methylphenoxy)undecan-1-ol
CID 67541960

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole?
The IUPAC name of 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole (CID 2057777) is 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole.
What is the SMILES notation for 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole?
The canonical SMILES for 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole is Cc1ccc(OCCCCc2c(C)n[nH]c2C)cc1.
What is the InChIKey of 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole?
The InChIKey is UYCIXFJKJQZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-12-7-9-15(10-8-12)19-11-5-4-6-16-13(2)17-18-14(16)3/h7-10H,4-6,11H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole?
3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole has a molecular weight of 258.36 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole is sourced from PubChem (CID 2057777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).