2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol

C16H18Cl2N2O3 — CID 68709941

IUPAC2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
SMILESCc1nn(C)c(Oc2cc(O)c(Cl)cc2Cl)c1C=CC(C)(C)O
InChIInChI=1S/C16H18Cl2N2O3/c1-9-10(5-6-16(2,3)22)15(20(4)19-9)23-14-8-13(21)11(17)7-12(14)18/h5-8,21-22H,1-4H3
InChIKeyIQXSIWSIDDGOLG-UHFFFAOYSA-N
MW357.24 g/mol
LogP4.32
Rot. Bonds4

About 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol

2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol (PubChem CID 68709941) has the molecular formula C16H18Cl2N2O3 and a molecular weight of 357.24 g/mol. Its IUPAC name is 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol.

Molecular Properties

Compound Name2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
PubChem CID68709941
Molecular FormulaC16H18Cl2N2O3
Molecular Weight357.24 g/mol
Exact Mass356.07
IUPAC Name2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol
SMILESCc1nn(C)c(Oc2cc(O)c(Cl)cc2Cl)c1C=CC(C)(C)O
InChIInChI=1S/C16H18Cl2N2O3/c1-9-10(5-6-16(2,3)22)15(20(4)19-9)23-14-8-13(21)11(17)7-12(14)18/h5-8,21-22H,1-4H3
InChIKeyIQXSIWSIDDGOLG-UHFFFAOYSA-N
XLogP4.32
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.24
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol?
The IUPAC name of 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol (CID 68709941) is 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol.
What is the SMILES notation for 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol?
The canonical SMILES for 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol is Cc1nn(C)c(Oc2cc(O)c(Cl)cc2Cl)c1C=CC(C)(C)O.
What is the InChIKey of 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol?
The InChIKey is IQXSIWSIDDGOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N2O3/c1-9-10(5-6-16(2,3)22)15(20(4)19-9)23-14-8-13(21)11(17)7-12(14)18/h5-8,21-22H,1-4H3.
What are the key properties of 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol?
2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol has a molecular weight of 357.24 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-[4-(3-hydroxy-3-methylbut-1-enyl)-1,3-dimethylpyrazol-5-yl]oxyphenol is sourced from PubChem (CID 68709941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).