methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate

C23H23BrN2O3 — CID 143426797

IUPACmethyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
SMILESCOC(=O)CC(c1ccc(OC2CCCc3cc(Br)ccc32)cc1)n1cccn1
InChIInChI=1S/C23H23BrN2O3/c1-28-23(27)15-21(26-13-3-12-25-26)16-6-9-19(10-7-16)29-22-5-2-4-17-14-18(24)8-11-20(17)22/h3,6-14,21-22H,2,4-5,15H2,1H3
InChIKeyDGWDSJQIFPXSON-UHFFFAOYSA-N
MW455.35 g/mol
LogP5.25
Rot. Bonds6

About methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate

methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate (PubChem CID 143426797) has the molecular formula C23H23BrN2O3 and a molecular weight of 455.35 g/mol. Its IUPAC name is methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
PubChem CID143426797
Molecular FormulaC23H23BrN2O3
Molecular Weight455.35 g/mol
Exact Mass454.09
IUPAC Namemethyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
SMILESCOC(=O)CC(c1ccc(OC2CCCc3cc(Br)ccc32)cc1)n1cccn1
InChIInChI=1S/C23H23BrN2O3/c1-28-23(27)15-21(26-13-3-12-25-26)16-6-9-19(10-7-16)29-22-5-2-4-17-14-18(24)8-11-20(17)22/h3,6-14,21-22H,2,4-5,15H2,1H3
InChIKeyDGWDSJQIFPXSON-UHFFFAOYSA-N
XLogP5.25
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate with MolForge

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Related Compounds

5-bromo-1-chloro-2,3-dihydro-1H-indene;methyl 3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate;methyl 3-(4-hydroxyphenyl)-3-pyrazol-1-ylpropanoate
CID 157365276
3-[4-[[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoic acid
CID 71206561
methyl (3S)-3-[4-[(5-bromo-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]hex-4-ynoate;methyl (3S)-3-[4-[[5-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]hex-4-ynoate;[4-(trifluoromethyl)phenyl]boronic acid
CID 158223816
3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide
CID 166079080
methyl (3S)-3-[4-[[(1R)-4-(1,3-dihydroisoindol-2-ylmethyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
CID 142745383
methyl 3-(3-bromophenyl)-3-phenylpropanoate
CID 166079744
(3R)-3-(4-methoxyphenyl)-1-phenyl-3-pyrazol-1-ylpropan-1-one
CID 102125729
methyl (3S)-3-ethoxy-3-[4-[(4-ethyl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]propanoate
CID 67058169
methyl 2-[6-[(4-bromophenyl)methoxy]-1,2,3,4-tetrahydronaphthalen-1-yl]acetate
CID 57135196
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
CID 57119226
6-bromo-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 83912581
(3R)-N-(3-bromophenyl)-3-pyrazol-1-ylbutanamide
CID 92708090

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate?
The IUPAC name of methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate (CID 143426797) is methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate.
What is the SMILES notation for methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate?
The canonical SMILES for methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate is COC(=O)CC(c1ccc(OC2CCCc3cc(Br)ccc32)cc1)n1cccn1.
What is the InChIKey of methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate?
The InChIKey is DGWDSJQIFPXSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3/c1-28-23(27)15-21(26-13-3-12-25-26)16-6-9-19(10-7-16)29-22-5-2-4-17-14-18(24)8-11-20(17)22/h3,6-14,21-22H,2,4-5,15H2,1H3.
What are the key properties of methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate?
methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate has a molecular weight of 455.35 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate is sourced from PubChem (CID 143426797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).