4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol

C20H20N2O3 — CID 76606769

IUPAC4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
SMILESCC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-4-5-19-14(2)21-22(3)20(19)25-18-12-10-17(11-13-18)24-16-8-6-15(23)7-9-16/h4-13,23H,1-3H3
InChIKeyFGECLLHNFVAHEA-UHFFFAOYSA-N
MW336.39 g/mol
LogP5.05
Rot. Bonds5

About 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol

4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol (PubChem CID 76606769) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol.

Molecular Properties

Compound Name4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
PubChem CID76606769
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol
SMILESCC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1
InChIInChI=1S/C20H20N2O3/c1-4-5-19-14(2)21-22(3)20(19)25-18-12-10-17(11-13-18)24-16-8-6-15(23)7-9-16/h4-13,23H,1-3H3
InChIKeyFGECLLHNFVAHEA-UHFFFAOYSA-N
XLogP5.05
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.39
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol?
The IUPAC name of 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol (CID 76606769) is 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol.
What is the SMILES notation for 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol?
The canonical SMILES for 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol is CC=Cc1c(C)nn(C)c1Oc1ccc(Oc2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol?
The InChIKey is FGECLLHNFVAHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-4-5-19-14(2)21-22(3)20(19)25-18-12-10-17(11-13-18)24-16-8-6-15(23)7-9-16/h4-13,23H,1-3H3.
What are the key properties of 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol?
4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol has a molecular weight of 336.39 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-dimethyl-4-prop-1-enylpyrazol-5-yl)oxyphenoxy]phenol is sourced from PubChem (CID 76606769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).