N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine

C16H23N3O — CID 54847474

IUPACN-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCCCCCOc1ccc(-c2cc(CNC)[nH]n2)cc1
InChIInChI=1S/C16H23N3O/c1-3-4-5-10-20-15-8-6-13(7-9-15)16-11-14(12-17-2)18-19-16/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,18,19)
InChIKeyQJANKPUPZHNNTF-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.37
Rot. Bonds8

About N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine

N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine (PubChem CID 54847474) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
PubChem CID54847474
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine
SMILESCCCCCOc1ccc(-c2cc(CNC)[nH]n2)cc1
InChIInChI=1S/C16H23N3O/c1-3-4-5-10-20-15-8-6-13(7-9-15)16-11-14(12-17-2)18-19-16/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,18,19)
InChIKeyQJANKPUPZHNNTF-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

1-[3-[4-(2-ethoxyethoxy)phenyl]-1H-pyrazol-5-yl]-N-methylmethanamine
CID 54847503
N-methyl-1-[3-[4-(3-phenylpropoxy)phenyl]-1H-pyrazol-5-yl]methanamine
CID 54847044
5-(4-butoxyphenyl)-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,4-triazin-3-amine
CID 70901925
3-(4-octoxyphenyl)-5-[5-[3-(4-octoxyphenyl)-1H-pyrazol-5-yl]thiophen-2-yl]-1H-pyrazole
CID 132560374
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
5-amino-3-(4-butoxyphenyl)-1H-pyridazin-6-one
CID 82467525
4-[[3-(3-pentoxyphenyl)-1H-pyrazol-5-yl]methoxy]aniline
CID 54852303
5-(4-butoxyphenyl)-3-[3-[5-(4-butoxyphenyl)-1H-pyrazol-3-yl]phenyl]-1H-pyrazole
CID 118529574
N-methyl-1-[5-(4-octoxyphenyl)-1,2-oxazol-3-yl]methanamine
CID 54846542
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine (CID 54847474) is N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine is CCCCCOc1ccc(-c2cc(CNC)[nH]n2)cc1.
What is the InChIKey of N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is QJANKPUPZHNNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-3-4-5-10-20-15-8-6-13(7-9-15)16-11-14(12-17-2)18-19-16/h6-9,11,17H,3-5,10,12H2,1-2H3,(H,18,19).
What are the key properties of N-methyl-1-[3-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine?
N-methyl-1-[3-(4-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-(4-pentoxyphenyl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 54847474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).