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

C27H28ClF3N4O2 — CID 171779150

IUPAC3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN1CCN(CCCC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)[nH]n3)c2O)CC1
InChIInChI=1S/C27H28ClF3N4O2/c1-34-13-15-35(16-14-34)12-4-2-3-5-22-24(37-18-19-6-8-20(28)9-7-19)11-10-21(26(22)36)23-17-25(33-32-23)27(29,30)31/h6-11,17,36H,2,4,12-16,18H2,1H3,(H,32,33)
InChIKeyQIWPIFSMSKIDLN-UHFFFAOYSA-N
MW532.99 g/mol
LogP5.41
Rot. Bonds7

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

3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (PubChem CID 171779150) has the molecular formula C27H28ClF3N4O2 and a molecular weight of 532.99 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
PubChem CID171779150
Molecular FormulaC27H28ClF3N4O2
Molecular Weight532.99 g/mol
Exact Mass532.19
IUPAC Name3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
SMILESCN1CCN(CCCC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)[nH]n3)c2O)CC1
InChIInChI=1S/C27H28ClF3N4O2/c1-34-13-15-35(16-14-34)12-4-2-3-5-22-24(37-18-19-6-8-20(28)9-7-19)11-10-21(26(22)36)23-17-25(33-32-23)27(29,30)31/h6-11,17,36H,2,4,12-16,18H2,1H3,(H,32,33)
InChIKeyQIWPIFSMSKIDLN-UHFFFAOYSA-N
XLogP5.41
TPSA64.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.99
LogP ≤ 55.41
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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Related Compounds

2-[5-(4-chlorophenyl)-1H-pyrazol-3-yl]-5-methoxyphenol
CID 3812863
1-(2-(4-(4-(4-chlorophenyl)-5-methyl-1H-pyrazol-3-yl)-3-hydroxyphenoxy)ethyl)piperidine-4-carboxamide
CID 135652656
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-piperidin-1-ylpent-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779153
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
3-[(4-Chlorophenyl)methoxy]-6-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-(3-morpholin-4-ylprop-1-ynyl)phenol
CID 171779159
3-[(4-chlorophenyl)methoxy]-2-(3-piperidin-1-ylprop-1-ynyl)-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779160
3-[(4-chlorophenyl)methoxy]-2-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol
CID 171779162

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The IUPAC name of 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol (CID 171779150) is 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The canonical SMILES for 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is CN1CCN(CCCC#Cc2c(OCc3ccc(Cl)cc3)ccc(-c3cc(C(F)(F)F)[nH]n3)c2O)CC1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
The InChIKey is QIWPIFSMSKIDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N4O2/c1-34-13-15-35(16-14-34)12-4-2-3-5-22-24(37-18-19-6-8-20(28)9-7-19)11-10-21(26(22)36)23-17-25(33-32-23)27(29,30)31/h6-11,17,36H,2,4,12-16,18H2,1H3,(H,32,33).
What are the key properties of 3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol?
3-[(4-chlorophenyl)methoxy]-2-[5-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol has a molecular weight of 532.99 g/mol, XLogP of 5.41, 7 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-(4-methylpiperazin-1-yl)pent-1-ynyl]-6-[5-(trifluoromethyl)-1H-pyrazol-3-yl]phenol is sourced from PubChem (CID 171779150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).