3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

C24H22ClF3N2O3 — CID 171779163

IUPAC3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCC(C)(O)CCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C24H22ClF3N2O3/c1-23(2,32)12-4-3-5-18-20(33-14-15-6-8-16(25)9-7-15)11-10-17(22(18)31)19-13-21(30-29-19)24(26,27)28/h6-11,13,31-32H,4,12,14H2,1-2H3,(H,29,30)
InChIKeyVUJDWOSZWTVCFW-UHFFFAOYSA-N
MW478.90 g/mol
LogP5.94
Rot. Bonds6

About 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol

3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779163) has the molecular formula C24H22ClF3N2O3 and a molecular weight of 478.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779163
Molecular FormulaC24H22ClF3N2O3
Molecular Weight478.90 g/mol
Exact Mass478.13
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCC(C)(O)CCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C24H22ClF3N2O3/c1-23(2,32)12-4-3-5-18-20(33-14-15-6-8-16(25)9-7-15)11-10-17(22(18)31)19-13-21(30-29-19)24(26,27)28/h6-11,13,31-32H,4,12,14H2,1-2H3,(H,29,30)
InChIKeyVUJDWOSZWTVCFW-UHFFFAOYSA-N
XLogP5.94
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-methoxy-2-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 874817
3-(5-Chloro-2,4-dihydroxyphenyl)-4-(4-methoxyphenyl)-5-methyl-1H-pyrazole
CID 135481178
5-Ethoxy-2-(4-(4-fluorophenoxy)-5-methyl-1H-pyrazol-3-yl)phenol
CID 730746
3-methoxy-6-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-2-methylphenol
CID 802199
2-[4-(2-chlorophenyl)-5-methyl-1H-pyrazol-3-yl]-4-ethyl-5-methoxyphenol
CID 829800
2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 3812863
5-Methoxy-2-(5-(4-methoxyphenyl)-1h-pyrazol-3-yl)phenol
CID 827886
5-methoxy-2-(5-phenyl-1H-pyrazol-3-yl)phenol
CID 874742
4-{4-[3-(5-Chloro-2,4-dihydroxy-phenyl)-5-methyl-1H-pyrazol-4-yl]-phenoxy}-butyronitrile
CID 136049266
2-(4-(4-chlorophenyl)-1H-pyrazol-3-yl)-5-ethoxyphenol
CID 716169
4-Ethyl-5-methoxy-2-(4-phenyl-5-(trifluoromethyl)-1H-pyrazol-3-YL)phenol
CID 1036398
5-ethoxy-2-(4-(2-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl)phenol
CID 663544

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779163) is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CC(C)(O)CCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is VUJDWOSZWTVCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N2O3/c1-23(2,32)12-4-3-5-18-20(33-14-15-6-8-16(25)9-7-15)11-10-17(22(18)31)19-13-21(30-29-19)24(26,27)28/h6-11,13,31-32H,4,12,14H2,1-2H3,(H,29,30).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 478.90 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxy-5-methylhex-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).