2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid

C21H21N3O8S — CID 174489068

IUPAC2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
SMILESCC(Oc1cc(Oc2ccc(OS(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1)C(=O)O
InChIInChI=1S/C21H21N3O8S/c1-13(21(26)27)30-17-10-14(20(25)22-19-8-9-24(2)23-19)11-18(12-17)31-15-4-6-16(7-5-15)32-33(3,28)29/h4-13H,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyDLZQGBOWONPNIN-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.65
Rot. Bonds9

About 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid

2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid (PubChem CID 174489068) has the molecular formula C21H21N3O8S and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
PubChem CID174489068
Molecular FormulaC21H21N3O8S
Molecular Weight475.48 g/mol
Exact Mass475.10
IUPAC Name2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid
SMILESCC(Oc1cc(Oc2ccc(OS(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1)C(=O)O
InChIInChI=1S/C21H21N3O8S/c1-13(21(26)27)30-17-10-14(20(25)22-19-8-9-24(2)23-19)11-18(12-17)31-15-4-6-16(7-5-15)32-33(3,28)29/h4-13H,1-3H3,(H,26,27)(H,22,23,25)
InChIKeyDLZQGBOWONPNIN-UHFFFAOYSA-N
XLogP2.65
TPSA146.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid?
The IUPAC name of 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid (CID 174489068) is 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid is CC(Oc1cc(Oc2ccc(OS(C)(=O)=O)cc2)cc(C(=O)Nc2ccn(C)n2)c1)C(=O)O.
What is the InChIKey of 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid?
The InChIKey is DLZQGBOWONPNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O8S/c1-13(21(26)27)30-17-10-14(20(25)22-19-8-9-24(2)23-19)11-18(12-17)31-15-4-6-16(7-5-15)32-33(3,28)29/h4-13H,1-3H3,(H,26,27)(H,22,23,25).
What are the key properties of 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid?
2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid has a molecular weight of 475.48 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-(4-methylsulfonyloxyphenoxy)phenoxy]propanoic acid is sourced from PubChem (CID 174489068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).