methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

C25H27N3O5 — CID 46612433

IUPACmethyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)c1C
InChIInChI=1S/C25H27N3O5/c1-16-21(9-11-24(29)31-3)17(2)28(27-16)20-7-5-19(6-8-20)25(30)26-15-18-4-10-22-23(14-18)33-13-12-32-22/h4-8,10,14H,9,11-13,15H2,1-3H3,(H,26,30)
InChIKeyNXXGABOXRHHYGW-UHFFFAOYSA-N
MW449.51 g/mol
LogP3.30
Rot. Bonds7

About methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 46612433) has the molecular formula C25H27N3O5 and a molecular weight of 449.51 g/mol. Its IUPAC name is methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID46612433
Molecular FormulaC25H27N3O5
Molecular Weight449.51 g/mol
Exact Mass449.20
IUPAC Namemethyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)c1C
InChIInChI=1S/C25H27N3O5/c1-16-21(9-11-24(29)31-3)17(2)28(27-16)20-7-5-19(6-8-20)25(30)26-15-18-4-10-22-23(14-18)33-13-12-32-22/h4-8,10,14H,9,11-13,15H2,1-3H3,(H,26,30)
InChIKeyNXXGABOXRHHYGW-UHFFFAOYSA-N
XLogP3.30
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl 3-[1-[4-(1-adamantylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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methyl 3-[1-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethylcarbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 55902895
methyl 3-[3,5-dimethyl-1-[4-[methyl(phenyl)carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 39965080
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-methoxy-4-methylbenzamide
CID 27761365
methyl 3-[1-[4-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
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methyl 3-[1-[4-[dicyclopropylmethyl(methyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 49343257
methyl 3-[3,5-dimethyl-1-[4-[[2-methyl-4-(methylcarbamoyl)phenyl]carbamoyl]phenyl]pyrazol-4-yl]propanoate
CID 46465185
N-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-4-oxo-6,7-dihydro-5H-indazol-1-yl)benzamide
CID 46364384
methyl 3-[3,5-dimethyl-1-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)phenyl]pyrazol-4-yl]propanoate
CID 16561754
methyl 3-[1-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]phenyl]-3,5-dimethylpyrazol-4-yl]propanoate
CID 26312265

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 46612433) is methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)CCc1c(C)nn(-c2ccc(C(=O)NCc3ccc4c(c3)OCCO4)cc2)c1C.
What is the InChIKey of methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is NXXGABOXRHHYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5/c1-16-21(9-11-24(29)31-3)17(2)28(27-16)20-7-5-19(6-8-20)25(30)26-15-18-4-10-22-23(14-18)33-13-12-32-22/h4-8,10,14H,9,11-13,15H2,1-3H3,(H,26,30).
What are the key properties of methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 449.51 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylcarbamoyl)phenyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 46612433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).