N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine

C21H33N3O — CID 54847544

IUPACN-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCCCCCCCOc1ccc(-c2n[nH]c(CNCC)c2C)cc1
InChIInChI=1S/C21H33N3O/c1-4-6-7-8-9-10-15-25-19-13-11-18(12-14-19)21-17(3)20(23-24-21)16-22-5-2/h11-14,22H,4-10,15-16H2,1-3H3,(H,23,24)
InChIKeySXOHTKBUMHAHLO-UHFFFAOYSA-N
MW343.52 g/mol
LogP5.23
Rot. Bonds12

About N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine

N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine (PubChem CID 54847544) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
PubChem CID54847544
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC NameN-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
SMILESCCCCCCCCOc1ccc(-c2n[nH]c(CNCC)c2C)cc1
InChIInChI=1S/C21H33N3O/c1-4-6-7-8-9-10-15-25-19-13-11-18(12-14-19)21-17(3)20(23-24-21)16-22-5-2/h11-14,22H,4-10,15-16H2,1-3H3,(H,23,24)
InChIKeySXOHTKBUMHAHLO-UHFFFAOYSA-N
XLogP5.23
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.52
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The IUPAC name of N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine (CID 54847544) is N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The canonical SMILES for N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine is CCCCCCCCOc1ccc(-c2n[nH]c(CNCC)c2C)cc1.
What is the InChIKey of N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
The InChIKey is SXOHTKBUMHAHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O/c1-4-6-7-8-9-10-15-25-19-13-11-18(12-14-19)21-17(3)20(23-24-21)16-22-5-2/h11-14,22H,4-10,15-16H2,1-3H3,(H,23,24).
What are the key properties of N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine?
N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine has a molecular weight of 343.52 g/mol, XLogP of 5.23, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methyl-3-(4-octoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine is sourced from PubChem (CID 54847544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).