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

C21H16ClF3N2O3 — CID 171779148

IUPAC3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOCCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C21H16ClF3N2O3/c22-14-6-4-13(5-7-14)12-30-18-9-8-15(20(29)16(18)3-1-2-10-28)17-11-19(27-26-17)21(23,24)25/h4-9,11,28-29H,2,10,12H2,(H,26,27)
InChIKeySTZHJLPZOLTVNW-UHFFFAOYSA-N
MW436.82 g/mol
LogP4.77
Rot. Bonds5

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

3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779148) has the molecular formula C21H16ClF3N2O3 and a molecular weight of 436.82 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779148
Molecular FormulaC21H16ClF3N2O3
Molecular Weight436.82 g/mol
Exact Mass436.08
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOCCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O
InChIInChI=1S/C21H16ClF3N2O3/c22-14-6-4-13(5-7-14)12-30-18-9-8-15(20(29)16(18)3-1-2-10-28)17-11-19(27-26-17)21(23,24)25/h4-9,11,28-29H,2,10,12H2,(H,26,27)
InChIKeySTZHJLPZOLTVNW-UHFFFAOYSA-N
XLogP4.77
TPSA78.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.82
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methoxy-2-[5-(4-methylphenyl)-1H-pyrazol-3-yl]phenol
CID 874817
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
2-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)-5-methoxyphenol
CID 944814
2-[4-(4-Methoxy-phenyl)-5-methyl-1H-pyrazol-3-yl]-5-(2-methyl-allyloxy)-phenol
CID 1400510

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779148) is 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is OCCC#Cc1c(OCc2ccc(Cl)cc2)ccc(-c2cc(C(F)(F)F)[nH]n2)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is STZHJLPZOLTVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N2O3/c22-14-6-4-13(5-7-14)12-30-18-9-8-15(20(29)16(18)3-1-2-10-28)17-11-19(27-26-17)21(23,24)25/h4-9,11,28-29H,2,10,12H2,(H,26,27).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 436.82 g/mol, XLogP of 4.77, 5 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-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).