N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

C16H23N3O — CID 79484379

IUPACN-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1cc(C)ccc1OC
InChIInChI=1S/C16H23N3O/c1-5-8-17-10-13-11-19(3)18-16(13)14-9-12(2)6-7-15(14)20-4/h6-7,9,11,17H,5,8,10H2,1-4H3
InChIKeyXHPZYTVBXRYCHJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.90
Rot. Bonds6

About N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine

N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 79484379) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID79484379
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cn(C)nc1-c1cc(C)ccc1OC
InChIInChI=1S/C16H23N3O/c1-5-8-17-10-13-11-19(3)18-16(13)14-9-12(2)6-7-15(14)20-4/h6-7,9,11,17H,5,8,10H2,1-4H3
InChIKeyXHPZYTVBXRYCHJ-UHFFFAOYSA-N
XLogP2.90
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.90
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-methyl-3-pyridin-4-ylpyrazol-4-yl)methyl]propan-1-amine
CID 78971667
N-[[3-(4-chlorophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485212
N-[[3-(4-bromophenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79484462
[3-(2,5-dimethylphenyl)-1-methylpyrazol-4-yl]methanamine
CID 79485518
N-[[5-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 79485564
N-[[5-methyl-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methyl]propan-1-amine
CID 102999785
N-[[3-(3-bromothiophen-2-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 79485373
N-[[3-(5-fluoro-2-pyridinyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 83128228
N-[[4,5-dimethoxy-2-(1-methylpyrazol-4-yl)phenyl]methyl]propan-1-amine
CID 61033659
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]propan-1-amine
CID 34748017
N-[[5-chloro-2-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 66158083
N-[[4-(1,3-dimethylpyrazol-4-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 66007460

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine (CID 79484379) is N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cn(C)nc1-c1cc(C)ccc1OC.
What is the InChIKey of N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XHPZYTVBXRYCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-5-8-17-10-13-11-19(3)18-16(13)14-9-12(2)6-7-15(14)20-4/h6-7,9,11,17H,5,8,10H2,1-4H3.
What are the key properties of N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine?
N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 273.38 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-methoxy-5-methylphenyl)-1-methylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 79484379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).