3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid

C20H20N2O4S — CID 66812422

IUPAC3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid
SMILESCOc1ccc(Oc2cn(CCC(=O)O)nc2-c2cccs2)c2c1CCC2
InChIInChI=1S/C20H20N2O4S/c1-25-15-7-8-16(14-5-2-4-13(14)15)26-17-12-22(10-9-19(23)24)21-20(17)18-6-3-11-27-18/h3,6-8,11-12H,2,4-5,9-10H2,1H3,(H,23,24)
InChIKeyKVHFPYDAAZWYFS-UHFFFAOYSA-N
MW384.46 g/mol
LogP4.38
Rot. Bonds7

About 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid

3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid (PubChem CID 66812422) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid
PubChem CID66812422
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC Name3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid
SMILESCOc1ccc(Oc2cn(CCC(=O)O)nc2-c2cccs2)c2c1CCC2
InChIInChI=1S/C20H20N2O4S/c1-25-15-7-8-16(14-5-2-4-13(14)15)26-17-12-22(10-9-19(23)24)21-20(17)18-6-3-11-27-18/h3,6-8,11-12H,2,4-5,9-10H2,1H3,(H,23,24)
InChIKeyKVHFPYDAAZWYFS-UHFFFAOYSA-N
XLogP4.38
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid (CID 66812422) is 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid is COc1ccc(Oc2cn(CCC(=O)O)nc2-c2cccs2)c2c1CCC2.
What is the InChIKey of 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid?
The InChIKey is KVHFPYDAAZWYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-25-15-7-8-16(14-5-2-4-13(14)15)26-17-12-22(10-9-19(23)24)21-20(17)18-6-3-11-27-18/h3,6-8,11-12H,2,4-5,9-10H2,1H3,(H,23,24).
What are the key properties of 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid?
3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid has a molecular weight of 384.46 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(7-methoxy-2,3-dihydro-1H-inden-4-yl)oxy]-3-thiophen-2-ylpyrazol-1-yl]propanoic acid is sourced from PubChem (CID 66812422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).