N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine

C16H23N3O — CID 54847408

IUPACN-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCCCCCOc1ccccc1-c1cc(CNC)[nH]n1
InChIInChI=1S/C16H23N3O/c1-3-4-7-10-20-16-9-6-5-8-14(16)15-11-13(12-17-2)18-19-15/h5-6,8-9,11,17H,3-4,7,10,12H2,1-2H3,(H,18,19)
InChIKeyUXWAUBLGSGLMAQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.37
Rot. Bonds8

About N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine

N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine (PubChem CID 54847408) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
PubChem CID54847408
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCCCCCOc1ccccc1-c1cc(CNC)[nH]n1
InChIInChI=1S/C16H23N3O/c1-3-4-7-10-20-16-9-6-5-8-14(16)15-11-13(12-17-2)18-19-15/h5-6,8-9,11,17H,3-4,7,10,12H2,1-2H3,(H,18,19)
InChIKeyUXWAUBLGSGLMAQ-UHFFFAOYSA-N
XLogP3.37
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.37
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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Related Compounds

N-[[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847214
[3-(2-hexoxyphenyl)-1H-pyrazol-5-yl]methanol
CID 54847198
N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
CID 54847474
4-[[3-(2-heptoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852118
N-[[3-(2-phenylmethoxyphenyl)-1H-pyrazol-5-yl]methyl]ethanamine
CID 54847351
3-(2-butoxyphenyl)-N-hydroxy-1H-pyrazole-5-carboxamide
CID 71601259
N-methyl-1-[5-(2-pentoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54847006
2-[3-(2-propoxyphenyl)-1H-pyrazol-5-yl]aniline
CID 54852189
5-(ethylaminomethyl)-3-(2-propoxyphenyl)-1H-pyridazin-6-one
CID 82445862
3-(2-butoxyphenyl)-N-(1-phenylethyl)-1H-pyrazole-5-carboxamide
CID 71822328
1-octadecoxy-2-phenylbenzene
CID 70983974
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine (CID 54847408) is N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine is CCCCCOc1ccccc1-c1cc(CNC)[nH]n1.
What is the InChIKey of N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is UXWAUBLGSGLMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-4-7-10-20-16-9-6-5-8-14(16)15-11-13(12-17-2)18-19-15/h5-6,8-9,11,17H,3-4,7,10,12H2,1-2H3,(H,18,19).
What are the key properties of N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine has a molecular weight of 273.38 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(2-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 54847408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).