2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol

C17H25N3O — CID 104581513

IUPAC2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCCCn2nc(C)cc2C)c(O)c1
InChIInChI=1S/C17H25N3O/c1-12-6-7-16(17(21)10-12)15(4)18-8-5-9-20-14(3)11-13(2)19-20/h6-7,10-11,15,18,21H,5,8-9H2,1-4H3
InChIKeyWFNCDZCYYQAGPV-UHFFFAOYSA-N
MW287.41 g/mol
LogP3.25
Rot. Bonds6

About 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol

2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol (PubChem CID 104581513) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol
PubChem CID104581513
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)NCCCn2nc(C)cc2C)c(O)c1
InChIInChI=1S/C17H25N3O/c1-12-6-7-16(17(21)10-12)15(4)18-8-5-9-20-14(3)11-13(2)19-20/h6-7,10-11,15,18,21H,5,8-9H2,1-4H3
InChIKeyWFNCDZCYYQAGPV-UHFFFAOYSA-N
XLogP3.25
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 114536319
5-methyl-2-[1-(6-methylsulfanylhexylamino)ethyl]phenol
CID 104584212
2-[1-(3-methoxypropylamino)ethyl]-5-methylphenol
CID 43205159
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-(4-methylphenyl)propan-1-amine
CID 115706617
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,6-dimethylheptan-4-amine
CID 115706653
2-[3-(3,5-dimethylpyrazol-1-yl)propylamino]-N-methylpropanamide
CID 115573484
3-(3,5-dimethylpyrazol-1-yl)-N-(1-pyridin-3-ylethyl)propan-1-amine
CID 115886215
3-(3,5-dimethylpyrazol-1-yl)-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 115706659
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylpropanamide
CID 115571202
methyl 3-[3-(3,5-dimethylpyrazol-1-yl)propylamino]butanoate
CID 115977434
5-methyl-2-[1-(2-morpholin-4-ylethylamino)ethyl]phenol
CID 43201456
2-[1-[4-(2-methoxyethoxy)butylamino]ethyl]-5-methylphenol
CID 104582144

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol (CID 104581513) is 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol is Cc1ccc(C(C)NCCCn2nc(C)cc2C)c(O)c1.
What is the InChIKey of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol?
The InChIKey is WFNCDZCYYQAGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-12-6-7-16(17(21)10-12)15(4)18-8-5-9-20-14(3)11-13(2)19-20/h6-7,10-11,15,18,21H,5,8-9H2,1-4H3.
What are the key properties of 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol?
2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol has a molecular weight of 287.41 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-(3,5-dimethylpyrazol-1-yl)propylamino]ethyl]-5-methylphenol is sourced from PubChem (CID 104581513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).