N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine

C16H23N3O — CID 82527899

IUPACN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C16H23N3O/c1-4-10-17-11-14-12-18-19(13(14)3)15-6-8-16(9-7-15)20-5-2/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyMHSYCEJIFSKVID-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.08
Rot. Bonds7

About N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 82527899) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID82527899
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C16H23N3O/c1-4-10-17-11-14-12-18-19(13(14)3)15-6-8-16(9-7-15)20-5-2/h6-9,12,17H,4-5,10-11H2,1-3H3
InChIKeyMHSYCEJIFSKVID-UHFFFAOYSA-N
XLogP3.08
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine (CID 82527899) is N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(OCC)cc2)c1C.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is MHSYCEJIFSKVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-4-10-17-11-14-12-18-19(13(14)3)15-6-8-16(9-7-15)20-5-2/h6-9,12,17H,4-5,10-11H2,1-3H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 3.08, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 82527899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).