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

C44H43Br2ClN4O6 — CID 157365276

IUPAC5-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
SMILESCOC(=O)CC(c1ccc(O)cc1)n1cccn1.COC(=O)CC(c1ccc(OC2CCc3cc(Br)ccc32)cc1)n1cccn1.ClC1CCc2cc(Br)ccc21
InChIInChI=1S/C22H21BrN2O3.C13H14N2O3.C9H8BrCl/c1-27-22(26)14-20(25-12-2-11-24-25)15-3-7-18(8-4-15)28-21-10-5-16-13-17(23)6-9-19(16)21;1-18-13(17)9-12(15-8-2-7-14-15)10-3-5-11(16)6-4-10;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-4,6-9,11-13,20-21H,5,10,14H2,1H3;2-8,12,16H,9H2,1H3;2-3,5,9H,1,4H2
InChIKeyBJCJKQJRBDJIRD-UHFFFAOYSA-N
MW919.11 g/mol
LogP10.28
Rot. Bonds10

About 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

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 (PubChem CID 157365276) has the molecular formula C44H43Br2ClN4O6 and a molecular weight of 919.11 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID157365276
Molecular FormulaC44H43Br2ClN4O6
Molecular Weight919.11 g/mol
Exact Mass916.12
IUPAC Name5-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
SMILESCOC(=O)CC(c1ccc(O)cc1)n1cccn1.COC(=O)CC(c1ccc(OC2CCc3cc(Br)ccc32)cc1)n1cccn1.ClC1CCc2cc(Br)ccc21
InChIInChI=1S/C22H21BrN2O3.C13H14N2O3.C9H8BrCl/c1-27-22(26)14-20(25-12-2-11-24-25)15-3-7-18(8-4-15)28-21-10-5-16-13-17(23)6-9-19(16)21;1-18-13(17)9-12(15-8-2-7-14-15)10-3-5-11(16)6-4-10;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-4,6-9,11-13,20-21H,5,10,14H2,1H3;2-8,12,16H,9H2,1H3;2-3,5,9H,1,4H2
InChIKeyBJCJKQJRBDJIRD-UHFFFAOYSA-N
XLogP10.28
TPSA117.70 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.11
LogP ≤ 510.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

methyl 3-[4-[(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)oxy]phenyl]-3-pyrazol-1-ylpropanoate
CID 143426797
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CID 158223816
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
3-(3-bromophenyl)-3-pyrazol-1-ylpropanehydrazide
CID 166079080
methyl 3-(2,5-dihydroxypyrrol-1-yl)-3-(4-methoxyphenyl)propanoate
CID 57119226
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
3-[4-[[5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]pent-4-ynoic acid
CID 143426916
[(1R)-5-bromo-2,3-dihydro-1H-inden-1-yl] 3-acetamidopropanoate
CID 97185726
(3R)-3-[3-[[(1R)-6-fluoro-5-(2-fluoro-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-hydroxypropanoic acid
CID 118145250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC(c1ccc(O)cc1)n1cccn1.COC(=O)CC(c1ccc(OC2CCc3cc(Br)ccc32)cc1)n1cccn1.ClC1CCc2cc(Br)ccc21.
What is the InChIKey of 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?
The InChIKey is BJCJKQJRBDJIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O3.C13H14N2O3.C9H8BrCl/c1-27-22(26)14-20(25-12-2-11-24-25)15-3-7-18(8-4-15)28-21-10-5-16-13-17(23)6-9-19(16)21;1-18-13(17)9-12(15-8-2-7-14-15)10-3-5-11(16)6-4-10;10-7-2-3-8-6(5-7)1-4-9(8)11/h2-4,6-9,11-13,20-21H,5,10,14H2,1H3;2-8,12,16H,9H2,1H3;2-3,5,9H,1,4H2.
What are the key properties of 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?
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 has a molecular weight of 919.11 g/mol, XLogP of 10.28, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157365276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).