4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid

C41H65N5O3 — CID 18731224

IUPAC4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid
SMILESCCCCCCCCCCC(CCC(=O)O)Oc1ccc(C2CCCCC2)cc1CNCC(C)c1nnc2cc(C3(C)CCCCC3)[nH]n12
InChIInChI=1S/C41H65N5O3/c1-4-5-6-7-8-9-10-15-20-35(22-24-39(47)48)49-36-23-21-33(32-18-13-11-14-19-32)27-34(36)30-42-29-31(2)40-44-43-38-28-37(45-46(38)40)41(3)25-16-12-17-26-41/h21,23,27-28,31-32,35,42,45H,4-20,22,24-26,29-30H2,1-3H3,(H,47,48)
InChIKeyUTNPVNKWAGOTKC-UHFFFAOYSA-N
MW676.00 g/mol
LogP10.36
Rot. Bonds21

About 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid

4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid (PubChem CID 18731224) has the molecular formula C41H65N5O3 and a molecular weight of 676.00 g/mol. Its IUPAC name is 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid.

Molecular Properties

Compound Name4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid
PubChem CID18731224
Molecular FormulaC41H65N5O3
Molecular Weight676.00 g/mol
Exact Mass675.51
IUPAC Name4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid
SMILESCCCCCCCCCCC(CCC(=O)O)Oc1ccc(C2CCCCC2)cc1CNCC(C)c1nnc2cc(C3(C)CCCCC3)[nH]n12
InChIInChI=1S/C41H65N5O3/c1-4-5-6-7-8-9-10-15-20-35(22-24-39(47)48)49-36-23-21-33(32-18-13-11-14-19-32)27-34(36)30-42-29-31(2)40-44-43-38-28-37(45-46(38)40)41(3)25-16-12-17-26-41/h21,23,27-28,31-32,35,42,45H,4-20,22,24-26,29-30H2,1-3H3,(H,47,48)
InChIKeyUTNPVNKWAGOTKC-UHFFFAOYSA-N
XLogP10.36
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.00
LogP ≤ 510.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid?
The IUPAC name of 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid (CID 18731224) is 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid.
What is the SMILES notation for 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid?
The canonical SMILES for 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid is CCCCCCCCCCC(CCC(=O)O)Oc1ccc(C2CCCCC2)cc1CNCC(C)c1nnc2cc(C3(C)CCCCC3)[nH]n12.
What is the InChIKey of 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid?
The InChIKey is UTNPVNKWAGOTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H65N5O3/c1-4-5-6-7-8-9-10-15-20-35(22-24-39(47)48)49-36-23-21-33(32-18-13-11-14-19-32)27-34(36)30-42-29-31(2)40-44-43-38-28-37(45-46(38)40)41(3)25-16-12-17-26-41/h21,23,27-28,31-32,35,42,45H,4-20,22,24-26,29-30H2,1-3H3,(H,47,48).
What are the key properties of 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid?
4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid has a molecular weight of 676.00 g/mol, XLogP of 10.36, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclohexyl-2-[[2-[6-(1-methylcyclohexyl)-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl]propylamino]methyl]phenoxy]tetradecanoic acid is sourced from PubChem (CID 18731224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).