methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C27H31N3O4 — CID 55902895

IUPACmethyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCCOc3ccc4c(c3)CCC4)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-18-25(13-14-26(31)33-3)19(2)30(29-18)23-10-7-21(8-11-23)27(32)28-15-16-34-24-12-9-20-5-4-6-22(20)17-24/h7-12,17H,4-6,13-16H2,1-3H3,(H,28,32)
InChIKeyCJVSGDUKZAAGLX-UHFFFAOYSA-N
MW461.56 g/mol
LogP3.89
Rot. Bonds9

About methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 55902895) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID55902895
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Namemethyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCCOc3ccc4c(c3)CCC4)cc2)c1C
InChIInChI=1S/C27H31N3O4/c1-18-25(13-14-26(31)33-3)19(2)30(29-18)23-10-7-21(8-11-23)27(32)28-15-16-34-24-12-9-20-5-4-6-22(20)17-24/h7-12,17H,4-6,13-16H2,1-3H3,(H,28,32)
InChIKeyCJVSGDUKZAAGLX-UHFFFAOYSA-N
XLogP3.89
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-4-methylbenzamide
CID 113101431
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methyl 3-[1-[4-[[4-(2,6-dioxopiperidin-1-yl)phenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55706159
methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 46612433
methyl 3-[1-[4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 18275290
methyl 3-[1-[4-[4-[2-(3-methoxypropylamino)-2-oxoethyl]piperazine-1-carbonyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55429064
(2-amino-2-oxoethyl) 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 9065250
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
methyl 3-[3,5-dimethyl-1-[4-[(1-propylpiperidin-4-yl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
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methyl 3-[1-[4-[[5-(dimethylsulfamoyl)-2-methylphenyl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 16561741
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 55902895) is methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCCOc3ccc4c(c3)CCC4)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is CJVSGDUKZAAGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-18-25(13-14-26(31)33-3)19(2)30(29-18)23-10-7-21(8-11-23)27(32)28-15-16-34-24-12-9-20-5-4-6-22(20)17-24/h7-12,17H,4-6,13-16H2,1-3H3,(H,28,32).
What are the key properties of methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 461.56 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 55902895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).