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

C24H35N5O3 — CID 18731228

IUPAC4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid
SMILESCc1ccc(OCCCC(=O)O)c(CNCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C24H35N5O3/c1-16-9-10-18(32-11-7-8-21(30)31)17(12-16)14-25-15-24(5,6)22-27-26-20-13-19(23(2,3)4)28-29(20)22/h9-10,12-13,25,28H,7-8,11,14-15H2,1-6H3,(H,30,31)
InChIKeyKMXJDDRVNXDDNZ-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.97
Rot. Bonds10

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

4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid (PubChem CID 18731228) has the molecular formula C24H35N5O3 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid
PubChem CID18731228
Molecular FormulaC24H35N5O3
Molecular Weight441.58 g/mol
Exact Mass441.27
IUPAC Name4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid
SMILESCc1ccc(OCCCC(=O)O)c(CNCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1
InChIInChI=1S/C24H35N5O3/c1-16-9-10-18(32-11-7-8-21(30)31)17(12-16)14-25-15-24(5,6)22-27-26-20-13-19(23(2,3)4)28-29(20)22/h9-10,12-13,25,28H,7-8,11,14-15H2,1-6H3,(H,30,31)
InChIKeyKMXJDDRVNXDDNZ-UHFFFAOYSA-N
XLogP3.97
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.97
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 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid?
The IUPAC name of 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid (CID 18731228) is 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid is Cc1ccc(OCCCC(=O)O)c(CNCC(C)(C)c2nnc3cc(C(C)(C)C)[nH]n23)c1.
What is the InChIKey of 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid?
The InChIKey is KMXJDDRVNXDDNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O3/c1-16-9-10-18(32-11-7-8-21(30)31)17(12-16)14-25-15-24(5,6)22-27-26-20-13-19(23(2,3)4)28-29(20)22/h9-10,12-13,25,28H,7-8,11,14-15H2,1-6H3,(H,30,31).
What are the key properties of 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid?
4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid has a molecular weight of 441.58 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2-methylpropyl]amino]methyl]-4-methylphenoxy]butanoic acid is sourced from PubChem (CID 18731228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).