ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate

C20H26N2O4 — CID 66812616

IUPACethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(C)c(Oc2ccc(OC)c3c2CCC3)c1C
InChIInChI=1S/C20H26N2O4/c1-5-25-19(23)11-12-22-14(3)20(13(2)21-22)26-18-10-9-17(24-4)15-7-6-8-16(15)18/h9-10H,5-8,11-12H2,1-4H3
InChIKeyUMUTUUSTGBTBAB-UHFFFAOYSA-N
MW358.44 g/mol
LogP3.74
Rot. Bonds7

About ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate

ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate (PubChem CID 66812616) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate
PubChem CID66812616
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Nameethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate
SMILESCCOC(=O)CCn1nc(C)c(Oc2ccc(OC)c3c2CCC3)c1C
InChIInChI=1S/C20H26N2O4/c1-5-25-19(23)11-12-22-14(3)20(13(2)21-22)26-18-10-9-17(24-4)15-7-6-8-16(15)18/h9-10H,5-8,11-12H2,1-4H3
InChIKeyUMUTUUSTGBTBAB-UHFFFAOYSA-N
XLogP3.74
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate?
The IUPAC name of ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate (CID 66812616) is ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate?
The canonical SMILES for ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate is CCOC(=O)CCn1nc(C)c(Oc2ccc(OC)c3c2CCC3)c1C.
What is the InChIKey of ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate?
The InChIKey is UMUTUUSTGBTBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-25-19(23)11-12-22-14(3)20(13(2)21-22)26-18-10-9-17(24-4)15-7-6-8-16(15)18/h9-10H,5-8,11-12H2,1-4H3.
What are the key properties of ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate?
ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate has a molecular weight of 358.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3,5-dimethylpyrazol-1-yl]propanoate is sourced from PubChem (CID 66812616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).