N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine

C17H25N3 — CID 66439641

IUPACN-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)cc2)c1CCC
InChIInChI=1S/C17H25N3/c1-4-6-17-15(12-18-11-5-2)13-19-20(17)16-9-7-14(3)8-10-16/h7-10,13,18H,4-6,11-12H2,1-3H3
InChIKeyPDZNCABFLCRNIL-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.63
Rot. Bonds7

About N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine

N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine (PubChem CID 66439641) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
PubChem CID66439641
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine
SMILESCCCNCc1cnn(-c2ccc(C)cc2)c1CCC
InChIInChI=1S/C17H25N3/c1-4-6-17-15(12-18-11-5-2)13-19-20(17)16-9-7-14(3)8-10-16/h7-10,13,18H,4-6,11-12H2,1-3H3
InChIKeyPDZNCABFLCRNIL-UHFFFAOYSA-N
XLogP3.63
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.63
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-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine (CID 66439641) is N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine is CCCNCc1cnn(-c2ccc(C)cc2)c1CCC.
What is the InChIKey of N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
The InChIKey is PDZNCABFLCRNIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-6-17-15(12-18-11-5-2)13-19-20(17)16-9-7-14(3)8-10-16/h7-10,13,18H,4-6,11-12H2,1-3H3.
What are the key properties of N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine?
N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine has a molecular weight of 271.41 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-methylphenyl)-5-propylpyrazol-4-yl]methyl]propan-1-amine is sourced from PubChem (CID 66439641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).