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

C17H25N3 — CID 61271722

IUPACN-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H25N3/c1-6-9-18-11-16-14(4)19-20(15(16)5)17-8-7-12(2)10-13(17)3/h7-8,10,18H,6,9,11H2,1-5H3
InChIKeyXJNZZSULPKZOLI-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.61
Rot. Bonds5

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

N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 61271722) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID61271722
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1c(C)nn(-c2ccc(C)cc2C)c1C
InChIInChI=1S/C17H25N3/c1-6-9-18-11-16-14(4)19-20(15(16)5)17-8-7-12(2)10-13(17)3/h7-8,10,18H,6,9,11H2,1-5H3
InChIKeyXJNZZSULPKZOLI-UHFFFAOYSA-N
XLogP3.61
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine (CID 61271722) is N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1c(C)nn(-c2ccc(C)cc2C)c1C.
What is the InChIKey of N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is XJNZZSULPKZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-6-9-18-11-16-14(4)19-20(15(16)5)17-8-7-12(2)10-13(17)3/h7-8,10,18H,6,9,11H2,1-5H3.
What are the key properties of N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 271.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,4-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 61271722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).