ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate

C31H37BrF3N3O3 — CID 157251200

IUPACethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)CCCC3)n(C)n1)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C31H37BrF3N3O3/c1-5-40-29(39)17-22(21-14-23(18-24(32)15-21)30(2,3)31(33,34)35)16-26-19-28(38(4)37-26)41-13-12-25-11-10-20-8-6-7-9-27(20)36-25/h10-11,14-15,18-19,22H,5-9,12-13,16-17H2,1-4H3
InChIKeyUIUFYDDUOQIBPC-UHFFFAOYSA-N
MW636.55 g/mol
LogP7.20
Rot. Bonds11

About ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate

ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate (PubChem CID 157251200) has the molecular formula C31H37BrF3N3O3 and a molecular weight of 636.55 g/mol. Its IUPAC name is ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate
PubChem CID157251200
Molecular FormulaC31H37BrF3N3O3
Molecular Weight636.55 g/mol
Exact Mass635.20
IUPAC Nameethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate
SMILESCCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)CCCC3)n(C)n1)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1
InChIInChI=1S/C31H37BrF3N3O3/c1-5-40-29(39)17-22(21-14-23(18-24(32)15-21)30(2,3)31(33,34)35)16-26-19-28(38(4)37-26)41-13-12-25-11-10-20-8-6-7-9-27(20)36-25/h10-11,14-15,18-19,22H,5-9,12-13,16-17H2,1-4H3
InChIKeyUIUFYDDUOQIBPC-UHFFFAOYSA-N
XLogP7.20
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.55
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate?
The IUPAC name of ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate (CID 157251200) is ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate.
What is the SMILES notation for ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate?
The canonical SMILES for ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate is CCOC(=O)CC(Cc1cc(OCCc2ccc3c(n2)CCCC3)n(C)n1)c1cc(Br)cc(C(C)(C)C(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate?
The InChIKey is UIUFYDDUOQIBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37BrF3N3O3/c1-5-40-29(39)17-22(21-14-23(18-24(32)15-21)30(2,3)31(33,34)35)16-26-19-28(38(4)37-26)41-13-12-25-11-10-20-8-6-7-9-27(20)36-25/h10-11,14-15,18-19,22H,5-9,12-13,16-17H2,1-4H3.
What are the key properties of ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate?
ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate has a molecular weight of 636.55 g/mol, XLogP of 7.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-bromo-5-(1,1,1-trifluoro-2-methylpropan-2-yl)phenyl]-4-[1-methyl-5-[2-(5,6,7,8-tetrahydroquinolin-2-yl)ethoxy]pyrazol-3-yl]butanoate is sourced from PubChem (CID 157251200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).