4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol

C23H18Cl2N2O2 — CID 135693404

IUPAC4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol
SMILESCCc1c(-c2ccc(O)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(O)cc1
InChIInChI=1S/C23H18Cl2N2O2/c1-2-21-22(14-3-7-19(28)8-4-14)26-27(18-12-16(24)11-17(25)13-18)23(21)15-5-9-20(29)10-6-15/h3-13,28-29H,2H2,1H3
InChIKeyVBXYKQGXLWEBIZ-UHFFFAOYSA-N
MW425.32 g/mol
LogP6.49
Rot. Bonds4

About 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol

4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol (PubChem CID 135693404) has the molecular formula C23H18Cl2N2O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol
PubChem CID135693404
Molecular FormulaC23H18Cl2N2O2
Molecular Weight425.32 g/mol
Exact Mass424.07
IUPAC Name4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol
SMILESCCc1c(-c2ccc(O)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(O)cc1
InChIInChI=1S/C23H18Cl2N2O2/c1-2-21-22(14-3-7-19(28)8-4-14)26-27(18-12-16(24)11-17(25)13-18)23(21)15-5-9-20(29)10-6-15/h3-13,28-29H,2H2,1H3
InChIKeyVBXYKQGXLWEBIZ-UHFFFAOYSA-N
XLogP6.49
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.32
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol?
The IUPAC name of 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol (CID 135693404) is 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol?
The canonical SMILES for 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol is CCc1c(-c2ccc(O)cc2)nn(-c2cc(Cl)cc(Cl)c2)c1-c1ccc(O)cc1.
What is the InChIKey of 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol?
The InChIKey is VBXYKQGXLWEBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl2N2O2/c1-2-21-22(14-3-7-19(28)8-4-14)26-27(18-12-16(24)11-17(25)13-18)23(21)15-5-9-20(29)10-6-15/h3-13,28-29H,2H2,1H3.
What are the key properties of 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol?
4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol has a molecular weight of 425.32 g/mol, XLogP of 6.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichlorophenyl)-4-ethyl-3-(4-hydroxyphenyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 135693404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).