2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid

C28H41N5O3 — CID 18731192

IUPAC2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(C2CCCCC2)cc1CNCCCc1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O
InChIInChI=1S/C28H41N5O3/c1-5-22(27(34)35)36-23-14-13-20(19-10-7-6-8-11-19)16-21(23)18-29-15-9-12-25-30-31-26-17-24(28(2,3)4)32-33(25)26/h13-14,16-17,19,22,29,32H,5-12,15,18H2,1-4H3,(H,34,35)
InChIKeyZMLFMGAEXRLKIW-UHFFFAOYSA-N
MW495.67 g/mol
LogP5.37
Rot. Bonds11

About 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid

2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid (PubChem CID 18731192) has the molecular formula C28H41N5O3 and a molecular weight of 495.67 g/mol. Its IUPAC name is 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid.

Molecular Properties

Compound Name2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid
PubChem CID18731192
Molecular FormulaC28H41N5O3
Molecular Weight495.67 g/mol
Exact Mass495.32
IUPAC Name2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid
SMILESCCC(Oc1ccc(C2CCCCC2)cc1CNCCCc1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O
InChIInChI=1S/C28H41N5O3/c1-5-22(27(34)35)36-23-14-13-20(19-10-7-6-8-11-19)16-21(23)18-29-15-9-12-25-30-31-26-17-24(28(2,3)4)32-33(25)26/h13-14,16-17,19,22,29,32H,5-12,15,18H2,1-4H3,(H,34,35)
InChIKeyZMLFMGAEXRLKIW-UHFFFAOYSA-N
XLogP5.37
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid?
The IUPAC name of 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid (CID 18731192) is 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid.
What is the SMILES notation for 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid?
The canonical SMILES for 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid is CCC(Oc1ccc(C2CCCCC2)cc1CNCCCc1nnc2cc(C(C)(C)C)[nH]n12)C(=O)O.
What is the InChIKey of 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid?
The InChIKey is ZMLFMGAEXRLKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N5O3/c1-5-22(27(34)35)36-23-14-13-20(19-10-7-6-8-11-19)16-21(23)18-29-15-9-12-25-30-31-26-17-24(28(2,3)4)32-33(25)26/h13-14,16-17,19,22,29,32H,5-12,15,18H2,1-4H3,(H,34,35).
What are the key properties of 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid?
2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid has a molecular weight of 495.67 g/mol, XLogP of 5.37, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylamino]methyl]-4-cyclohexylphenoxy]butanoic acid is sourced from PubChem (CID 18731192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).