[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol

C23H31Cl4N3O5 — CID 123548950

IUPAC[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol
SMILESCC(C)(C)c1cc(NC(O)OCC(Cl)(Cl)Cl)n(-c2ccc(Cl)c(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C23H31Cl4N3O5/c1-22(2,3)18-13-19(28-21(31)35-14-23(25,26)27)30(29-18)15-7-8-16(24)17(12-15)32-10-11-34-20-6-4-5-9-33-20/h7-8,12-13,20-21,28,31H,4-6,9-11,14H2,1-3H3
InChIKeyQYXQJOIUBDZAQB-UHFFFAOYSA-N
MW571.33 g/mol
LogP5.82
Rot. Bonds10

About [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol

[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol (PubChem CID 123548950) has the molecular formula C23H31Cl4N3O5 and a molecular weight of 571.33 g/mol. Its IUPAC name is [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol.

Molecular Properties

Compound Name[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol
PubChem CID123548950
Molecular FormulaC23H31Cl4N3O5
Molecular Weight571.33 g/mol
Exact Mass569.10
IUPAC Name[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol
SMILESCC(C)(C)c1cc(NC(O)OCC(Cl)(Cl)Cl)n(-c2ccc(Cl)c(OCCOC3CCCCO3)c2)n1
InChIInChI=1S/C23H31Cl4N3O5/c1-22(2,3)18-13-19(28-21(31)35-14-23(25,26)27)30(29-18)15-7-8-16(24)17(12-15)32-10-11-34-20-6-4-5-9-33-20/h7-8,12-13,20-21,28,31H,4-6,9-11,14H2,1-3H3
InChIKeyQYXQJOIUBDZAQB-UHFFFAOYSA-N
XLogP5.82
TPSA87.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.33
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

phenyl N-[3-tert-butyl-1-[3-[2-[(2S)-oxan-2-yl]oxyethoxy]phenyl]pyrazol-5-yl]carbamate
CID 129390790
1-[3-tert-butyl-1-[4-chloro-3-[3-(oxan-2-yloxy)propoxy]phenyl]pyrazol-5-yl]-3-[(4R)-4-[(3-piperidin-1-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea
CID 134172535
2-[3-(3,4-dichlorophenyl)butoxy]oxane
CID 57302396
3-tert-butyl-1-[1-[2-(oxan-2-yloxy)ethyl]pyrazol-4-yl]pyrazol-5-amine
CID 86687174
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
methyl 4-(ethylamino)-3-[2-(oxan-2-yloxy)ethoxy]benzoate
CID 126507881
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-[2-(2-chloro-4-phenoxyphenoxy)ethoxy]oxane
CID 10760189
1-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(2-fluorophenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
CID 68904870
3-amino-4-(2-chloro-5-methoxyphenoxy)-5-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 67553942
3,3-dimethyl-1-[2-methyl-4-[3-[3-methyl-4-[2-(oxan-2-yloxy)ethoxy]phenyl]pentan-3-yl]phenoxy]butan-2-ol
CID 10940205
1-[[2-[[1-[(3-amino-4-methoxyphenyl)methyl]-3,6-dimethyl-2-oxo-4-pyridinyl]oxymethyl]phenyl]methyl]-3-[3-tert-butyl-1-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]urea
CID 89146329

Frequently Asked Questions

What is the IUPAC name of [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol?
The IUPAC name of [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol (CID 123548950) is [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol.
What is the SMILES notation for [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol?
The canonical SMILES for [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol is CC(C)(C)c1cc(NC(O)OCC(Cl)(Cl)Cl)n(-c2ccc(Cl)c(OCCOC3CCCCO3)c2)n1.
What is the InChIKey of [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol?
The InChIKey is QYXQJOIUBDZAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl4N3O5/c1-22(2,3)18-13-19(28-21(31)35-14-23(25,26)27)30(29-18)15-7-8-16(24)17(12-15)32-10-11-34-20-6-4-5-9-33-20/h7-8,12-13,20-21,28,31H,4-6,9-11,14H2,1-3H3.
What are the key properties of [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol?
[[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol has a molecular weight of 571.33 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-tert-butyl-1-[4-chloro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]pyrazol-5-yl]amino]-(2,2,2-trichloroethoxy)methanol is sourced from PubChem (CID 123548950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).