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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Related Compounds

2-[3-[(6-ethylsulfanyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoic acid
CID 134173063
[4-[3-[(1-methylpyrazol-3-yl)carbamoyl]-5-propan-2-yloxyphenoxy]phenyl]phosphonic acid
CID 58528963
4-[3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 58133630
4-[3-(1-methoxypropan-2-yloxy)-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]benzoic acid
CID 67489349
3-[4-(dimethylsulfamoyl)phenoxy]-5-(1-methoxypropan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 69187173
tert-butyl 2-[3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(1-methylpyrazol-3-yl)carbamoyl]phenoxy]propanoate
CID 68709557
3-[[6-(dimethylsulfamoyl)-3-pyridinyl]oxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811599
3-(4-cyanophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11654366
3-[(2S)-1-(difluoromethoxy)propan-2-yl]oxy-N-(1-methylpyrazol-3-yl)-5-[(6-methylsulfonyl-3-pyridinyl)oxy]benzamide
CID 25096254
3-[4-(azetidine-1-carbonyl)phenoxy]-5-(3-hydroxybutan-2-yloxy)-N-(1-methylpyrazol-3-yl)benzamide
CID 59374418
3-[4-(azetidine-1-carbonyl)phenoxy]-5-[(2S)-1-hydroxypropan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 11604824
3-[(6-ethylsulfonyl-3-pyridinyl)oxy]-5-[(2S)-1-hydroxybutan-2-yl]oxy-N-(1-methylpyrazol-3-yl)benzamide
CID 59811610

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).