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

C17H25N3O — CID 82527897

IUPACN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C17H25N3O/c1-4-6-11-18-12-15-13-19-20(14(15)3)16-7-9-17(10-8-16)21-5-2/h7-10,13,18H,4-6,11-12H2,1-3H3
InChIKeyAKAODGRWWYERFO-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.47
Rot. Bonds8

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

N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine (PubChem CID 82527897) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
PubChem CID82527897
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC NameN-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
SMILESCCCCNCc1cnn(-c2ccc(OCC)cc2)c1C
InChIInChI=1S/C17H25N3O/c1-4-6-11-18-12-15-13-19-20(14(15)3)16-7-9-17(10-8-16)21-5-2/h7-10,13,18H,4-6,11-12H2,1-3H3
InChIKeyAKAODGRWWYERFO-UHFFFAOYSA-N
XLogP3.47
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.47
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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Related Compounds

N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 82527899
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]cyclopentanamine
CID 82527894
2-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]ethanamine
CID 95457156
N-[[1-(2,5-dimethylphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine
CID 82528542
N-[[5-methyl-1-(4-methylphenyl)pyrazol-4-yl]methyl]ethanamine
CID 54982022
N-[[1-(3,4-dichlorophenyl)-5-methylpyrazol-4-yl]methyl]propan-1-amine
CID 54982311
1-[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]-N-methylethanamine
CID 107958317
1-(4-ethoxyphenyl)-5-methylpyrazole-4-carboxylic acid
CID 82086071
4-(chloromethyl)-1-(4-ethoxyphenyl)-5-ethylpyrazole
CID 107958672
N-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methyl]butan-1-amine
CID 50850628
[5-cyclopropyl-1-(4-ethoxyphenyl)pyrazol-4-yl]methanamine
CID 107958644
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine (CID 82527897) is N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine is CCCCNCc1cnn(-c2ccc(OCC)cc2)c1C.
What is the InChIKey of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
The InChIKey is AKAODGRWWYERFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-4-6-11-18-12-15-13-19-20(14(15)3)16-7-9-17(10-8-16)21-5-2/h7-10,13,18H,4-6,11-12H2,1-3H3.
What are the key properties of N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine?
N-[[1-(4-ethoxyphenyl)-5-methylpyrazol-4-yl]methyl]butan-1-amine has a molecular weight of 287.41 g/mol, XLogP of 3.47, 8 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]butan-1-amine is sourced from PubChem (CID 82527897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).