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

C27H27ClF3N3O2 — CID 171779153

IUPAC3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCCCC1
InChIInChI=1S/C27H27ClF3N3O2/c28-20-10-8-19(9-11-20)18-36-24-13-12-21(23-17-25(33-32-23)27(29,30)31)26(35)22(24)7-3-1-4-14-34-15-5-2-6-16-34/h8-13,17,35H,1-2,4-6,14-16,18H2,(H,32,33)
InChIKeyXWURUQWKJUESBJ-UHFFFAOYSA-N
MW517.98 g/mol
LogP6.65
Rot. Bonds7

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

3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779153) has the molecular formula C27H27ClF3N3O2 and a molecular weight of 517.98 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779153
Molecular FormulaC27H27ClF3N3O2
Molecular Weight517.98 g/mol
Exact Mass517.17
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESOc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCCCC1
InChIInChI=1S/C27H27ClF3N3O2/c28-20-10-8-19(9-11-20)18-36-24-13-12-21(23-17-25(33-32-23)27(29,30)31)26(35)22(24)7-3-1-4-14-34-15-5-2-6-16-34/h8-13,17,35H,1-2,4-6,14-16,18H2,(H,32,33)
InChIKeyXWURUQWKJUESBJ-UHFFFAOYSA-N
XLogP6.65
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.98
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(4-(4-chlorophenyl)-1H-pyrazol-3-yl)-5-ethoxyphenol
CID 716169
1-(2-(4-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)-3-hydroxyphenoxy)ethyl)piperidine-4-carboxamide
CID 135652656
2-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)-5-methoxyphenol
CID 944814
5-[(2-chlorobenzyl)oxy]-2-[4-(4-chlorophenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 1939738
3-[(4-chlorophenyl)methoxy]-2-[3-(4-methylpiperazin-1-yl)prop-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779147
3-[(4-chlorophenyl)methoxy]-2-(4-hydroxybut-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779148
3-[(4-chlorophenyl)methoxy]-2-(3-pyrrolidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779149
3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779150
3-[(4-chlorophenyl)methoxy]-2-(3-morpholin-4-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779155
1-[3-[6-[(4-chlorophenyl)methoxy]-2-hydroxy-3-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenyl]prop-2-ynyl]piperidin-4-ol
CID 171779157

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779153) is 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is Oc1c(-c2cc(C(F)(F)F)[nH]n2)ccc(OCc2ccc(Cl)cc2)c1C#CCCCN1CCCCC1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is XWURUQWKJUESBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O2/c28-20-10-8-19(9-11-20)18-36-24-13-12-21(23-17-25(33-32-23)27(29,30)31)26(35)22(24)7-3-1-4-14-34-15-5-2-6-16-34/h8-13,17,35H,1-2,4-6,14-16,18H2,(H,32,33).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 517.98 g/mol, XLogP of 6.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxy]-2-(5-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).