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

C23H20ClF3N2O3 — CID 171779191

IUPAC3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCCCO)c1O
InChIInChI=1S/C23H20ClF3N2O3/c1-29-19(13-21(28-29)23(25,26)27)17-10-11-20(18(22(17)31)5-3-2-4-12-30)32-14-15-6-8-16(24)9-7-15/h6-11,13,30-31H,2,4,12,14H2,1H3
InChIKeyZWYRNIWRVHBTQE-UHFFFAOYSA-N
MW464.87 g/mol
LogP5.17
Rot. Bonds6

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

3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (PubChem CID 171779191) has the molecular formula C23H20ClF3N2O3 and a molecular weight of 464.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
PubChem CID171779191
Molecular FormulaC23H20ClF3N2O3
Molecular Weight464.87 g/mol
Exact Mass464.11
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol
SMILESCn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCCCO)c1O
InChIInChI=1S/C23H20ClF3N2O3/c1-29-19(13-21(28-29)23(25,26)27)17-10-11-20(18(22(17)31)5-3-2-4-12-30)32-14-15-6-8-16(24)9-7-15/h6-11,13,30-31H,2,4,12,14H2,1H3
InChIKeyZWYRNIWRVHBTQE-UHFFFAOYSA-N
XLogP5.17
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.87
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol (CID 171779191) is 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is Cn1nc(C(F)(F)F)cc1-c1ccc(OCc2ccc(Cl)cc2)c(C#CCCCO)c1O.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
The InChIKey is ZWYRNIWRVHBTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N2O3/c1-29-19(13-21(28-29)23(25,26)27)17-10-11-20(18(22(17)31)5-3-2-4-12-30)32-14-15-6-8-16(24)9-7-15/h6-11,13,30-31H,2,4,12,14H2,1H3.
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol has a molecular weight of 464.87 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-(5-hydroxypent-1-ynyl)-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]phenol is sourced from PubChem (CID 171779191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).