3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid

C32H28F5N5O5S — CID 20789821

IUPAC3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCCCCNOC(=O)c2cccc(-c3nnc4c(SCCC(=O)O)c(-c5c(F)c(F)c(F)c(F)c5F)[nH]n34)c2)c(C)c1
InChIInChI=1S/C32H28F5N5O5S/c1-16-8-9-20(17(2)14-16)46-12-4-3-11-38-47-32(45)19-7-5-6-18(15-19)30-39-40-31-29(48-13-10-21(43)44)28(41-42(30)31)22-23(33)25(35)27(37)26(36)24(22)34/h5-9,14-15,38,41H,3-4,10-13H2,1-2H3,(H,43,44)
InChIKeyXPQVDKWSKSMRPC-UHFFFAOYSA-N
MW689.66 g/mol
LogP6.79
Rot. Bonds14

About 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid

3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid (PubChem CID 20789821) has the molecular formula C32H28F5N5O5S and a molecular weight of 689.66 g/mol. Its IUPAC name is 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
PubChem CID20789821
Molecular FormulaC32H28F5N5O5S
Molecular Weight689.66 g/mol
Exact Mass689.17
IUPAC Name3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
SMILESCc1ccc(OCCCCNOC(=O)c2cccc(-c3nnc4c(SCCC(=O)O)c(-c5c(F)c(F)c(F)c(F)c5F)[nH]n34)c2)c(C)c1
InChIInChI=1S/C32H28F5N5O5S/c1-16-8-9-20(17(2)14-16)46-12-4-3-11-38-47-32(45)19-7-5-6-18(15-19)30-39-40-31-29(48-13-10-21(43)44)28(41-42(30)31)22-23(33)25(35)27(37)26(36)24(22)34/h5-9,14-15,38,41H,3-4,10-13H2,1-2H3,(H,43,44)
InChIKeyXPQVDKWSKSMRPC-UHFFFAOYSA-N
XLogP6.79
TPSA130.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.66
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid with MolForge

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Related Compounds

3-[[3-[3-[4-(2,4-dimethylphenoxy)butanoylamino]-2,3-dimethylbutan-2-yl]-6-methyl-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid
CID 20600207
N-[4-(2,4-dimethylphenoxy)butyl]-3-(4-methylphenyl)-5H-pyrazolo[5,1-c][1,2,4]triazole-6-carboxamide
CID 20749688
2-[2-(2,4-dimethylphenoxy)ethylamino]acetic acid
CID 94684404
2-[[4-amino-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(2,4-dimethylphenoxy)ethyl]acetamide
CID 8580736
7-(2,5-dimethylphenoxy)heptanoic acid
CID 39353078
N-[2-(2,4-dimethylphenoxy)ethyl]-2-phenylsulfanylacetamide
CID 26446526
N-[2-(2,4-dimethylphenoxy)ethyl]-3-iodobenzamide
CID 100514188
3-[3-(2,4-dimethylphenoxy)propanoyl-methylamino]propanoic acid
CID 60988844
3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid
CID 39369428
N-[2-(2,4-dimethylphenoxy)ethyl]-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 24549684
N-[2-[2-(2,4-dimethylphenoxy)ethylcarbamoylamino]ethyl]benzamide
CID 36962711
6-(2-fluoro-3-methylphenoxy)hexanoic acid
CID 107655017

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The IUPAC name of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid (CID 20789821) is 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid.
What is the SMILES notation for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The canonical SMILES for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid is Cc1ccc(OCCCCNOC(=O)c2cccc(-c3nnc4c(SCCC(=O)O)c(-c5c(F)c(F)c(F)c(F)c5F)[nH]n34)c2)c(C)c1.
What is the InChIKey of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
The InChIKey is XPQVDKWSKSMRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F5N5O5S/c1-16-8-9-20(17(2)14-16)46-12-4-3-11-38-47-32(45)19-7-5-6-18(15-19)30-39-40-31-29(48-13-10-21(43)44)28(41-42(30)31)22-23(33)25(35)27(37)26(36)24(22)34/h5-9,14-15,38,41H,3-4,10-13H2,1-2H3,(H,43,44).
What are the key properties of 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid?
3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid has a molecular weight of 689.66 g/mol, XLogP of 6.79, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[3-[4-(2,4-dimethylphenoxy)butylamino]oxycarbonylphenyl]-6-(2,3,4,5,6-pentafluorophenyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-7-yl]sulfanyl]propanoic acid is sourced from PubChem (CID 20789821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).