1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole

C23H26N2O3 — CID 90881221

IUPAC1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
SMILESCC(C)=CCOc1ccc(Oc2ccc(Oc3c(C)c(C)nn3C)cc2)cc1
InChIInChI=1S/C23H26N2O3/c1-16(2)14-15-26-19-6-8-20(9-7-19)27-21-10-12-22(13-11-21)28-23-17(3)18(4)24-25(23)5/h6-14H,15H2,1-5H3
InChIKeyBUKPSDFILLNYBS-UHFFFAOYSA-N
MW378.47 g/mol
LogP5.97
Rot. Bonds7

About 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole

1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole (PubChem CID 90881221) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole.

Molecular Properties

Compound Name1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
PubChem CID90881221
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Name1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
SMILESCC(C)=CCOc1ccc(Oc2ccc(Oc3c(C)c(C)nn3C)cc2)cc1
InChIInChI=1S/C23H26N2O3/c1-16(2)14-15-26-19-6-8-20(9-7-19)27-21-10-12-22(13-11-21)28-23-17(3)18(4)24-25(23)5/h6-14H,15H2,1-5H3
InChIKeyBUKPSDFILLNYBS-UHFFFAOYSA-N
XLogP5.97
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-methoxyphenoxy)phenoxy]-1,3,4-trimethylpyrazole
CID 70868271
methyl 5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazole-4-carboxylate
CID 91009538
1-[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-propan-2-yloxymethanimine
CID 91278900
2-[[5-[4-[4-(3,3-dichloroprop-2-enoxy)phenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]methylideneamino]oxyacetonitrile
CID 91205481
5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
CID 89089072
[5-(4-ethoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 28964073
4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol
CID 76606768
(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
CID 173489956
4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
CID 76606769
[4-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenyl]methanol
CID 61228953
4-(chloromethyl)-1,3-dimethyl-5-(4-propoxyphenoxy)pyrazole
CID 28971291
2-[2-[4-(3-methylbut-2-enoxy)phenoxy]ethoxy]pyrimidine
CID 15239108

Frequently Asked Questions

What is the IUPAC name of 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole?
The IUPAC name of 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole (CID 90881221) is 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole.
What is the SMILES notation for 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole?
The canonical SMILES for 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole is CC(C)=CCOc1ccc(Oc2ccc(Oc3c(C)c(C)nn3C)cc2)cc1.
What is the InChIKey of 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole?
The InChIKey is BUKPSDFILLNYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-16(2)14-15-26-19-6-8-20(9-7-19)27-21-10-12-22(13-11-21)28-23-17(3)18(4)24-25(23)5/h6-14H,15H2,1-5H3.
What are the key properties of 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole?
1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole has a molecular weight of 378.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole is sourced from PubChem (CID 90881221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).