4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol

C21H22N2O3 — CID 76606768

IUPAC4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol
SMILESCCC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-5-6-20-15(2)22-23(3)21(20)26-19-13-11-18(12-14-19)25-17-9-7-16(24)8-10-17/h5-14,24H,4H2,1-3H3
InChIKeyURBXGPWGYXUIPM-UHFFFAOYSA-N
MW350.42 g/mol
LogP5.44
Rot. Bonds6

About 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol

4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol (PubChem CID 76606768) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol.

Molecular Properties

Compound Name4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol
PubChem CID76606768
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol
SMILESCCC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C21H22N2O3/c1-4-5-6-20-15(2)22-23(3)21(20)26-19-13-11-18(12-14-19)25-17-9-7-16(24)8-10-17/h5-14,24H,4H2,1-3H3
InChIKeyURBXGPWGYXUIPM-UHFFFAOYSA-N
XLogP5.44
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.42
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
CID 76606769
5-chloro-1,3-dimethylpyrazole-4-carbaldehyde;3,4-dichlorophenol;5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 160509617
(E)-3-[5-(3,4-dichlorophenoxy)-1,3-dimethylpyrazol-4-yl]prop-2-enoic acid
CID 61000410
5-[4-[4-(1,1-dichloroprop-1-en-2-yloxy)phenoxy]phenoxy]-1,3-dimethyl-4-(2-methylprop-1-enyl)pyrazole
CID 89089072
4-(3-methyl-4-nitro-1-propylpyrazol-5-yl)oxyphenol
CID 66028601
5-(3-ethyl-4-fluorophenoxy)-1,3-dimethylpyrazole-4-carbaldehyde
CID 170253834
5-[4-(4-methoxyphenoxy)phenoxy]-1,3,4-trimethylpyrazole
CID 70868271
1,3,4-trimethyl-5-[4-[4-(3-methylbut-2-enoxy)phenoxy]phenoxy]pyrazole
CID 90881221
[5-(4-ethoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanol
CID 28964073
(E)-1-[5-[4-[4-[(E)-1-chloroprop-1-en-2-yl]oxyphenoxy]phenoxy]-1,3-dimethylpyrazol-4-yl]-N-methoxymethanimine
CID 173489956
1,3-dimethyl-5-[(6-methyl-3-pyridinyl)oxy]pyrazole-4-carbaldehyde
CID 62074801
[4-[4-(hydroxymethyl)-1,3-dimethylpyrazol-5-yl]oxyphenyl]methanol
CID 61228953

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol?
The IUPAC name of 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol (CID 76606768) is 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol.
What is the SMILES notation for 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol?
The canonical SMILES for 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol is CCC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol?
The InChIKey is URBXGPWGYXUIPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-4-5-6-20-15(2)22-23(3)21(20)26-19-13-11-18(12-14-19)25-17-9-7-16(24)8-10-17/h5-14,24H,4H2,1-3H3.
What are the key properties of 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol?
4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol has a molecular weight of 350.42 g/mol, XLogP of 5.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-but-1-enyl-1,3-dimethylpyrazol-5-yl)oxyphenoxy]phenol is sourced from PubChem (CID 76606768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).