3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

C18H27N3O3 — CID 78804298

IUPAC3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCn2nc(C)cc2C)c(OC)c1OC
InChIInChI=1S/C18H27N3O3/c1-13-11-14(2)21(20-13)10-6-9-19-12-15-7-8-16(22-3)18(24-5)17(15)23-4/h7-8,11,19H,6,9-10,12H2,1-5H3
InChIKeyPEUUSNYHPKHFMM-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.71
Rot. Bonds9

About 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine

3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (PubChem CID 78804298) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
PubChem CID78804298
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine
SMILESCOc1ccc(CNCCCn2nc(C)cc2C)c(OC)c1OC
InChIInChI=1S/C18H27N3O3/c1-13-11-14(2)21(20-13)10-6-9-19-12-15-7-8-16(22-3)18(24-5)17(15)23-4/h7-8,11,19H,6,9-10,12H2,1-5H3
InChIKeyPEUUSNYHPKHFMM-UHFFFAOYSA-N
XLogP2.71
TPSA57.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,5-dimethylpyrazol-1-yl)-N-[(2-methoxyphenyl)methyl]propan-1-amine
CID 78804066
N-[(3-bromo-4-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804313
N-[(4,5-dimethoxy-2-phenylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 119110843
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine
CID 111279703
N-[(2-bromo-5-methoxyphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115751532
N-[(2-chloro-4-methylphenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 106863309
3-(3,5-dimethylpyrazol-1-yl)-N-[(3-methoxy-4-propoxyphenyl)methyl]propan-1-amine
CID 78804390
N-[(2,4-difluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 78804287
N-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-amine
CID 115574536
N'-[(2,3,4-trimethoxyphenyl)methyl]-N-[2-[(2,3,4-trimethoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;trihydrochloride
CID 139593123
N'-[(2,3,4-trimethoxyphenyl)methyl]butane-1,4-diamine
CID 60895231
3-(3,5-dimethylpyrazol-1-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
CID 78809935

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine (CID 78804298) is 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is COc1ccc(CNCCCn2nc(C)cc2C)c(OC)c1OC.
What is the InChIKey of 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
The InChIKey is PEUUSNYHPKHFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-11-14(2)21(20-13)10-6-9-19-12-15-7-8-16(22-3)18(24-5)17(15)23-4/h7-8,11,19H,6,9-10,12H2,1-5H3.
What are the key properties of 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine?
3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine has a molecular weight of 333.43 g/mol, XLogP of 2.71, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethylpyrazol-1-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 78804298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).