N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine

C17H25N3 — CID 66022687

IUPACN-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1-c1cn(CCC)nc1C
InChIInChI=1S/C17H25N3/c1-4-10-18-12-15-8-6-7-9-16(15)17-13-20(11-5-2)19-14(17)3/h6-9,13,18H,4-5,10-12H2,1-3H3
InChIKeyRGVSWLPHVXYPAI-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.77
Rot. Bonds7

About N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine

N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine (PubChem CID 66022687) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine
PubChem CID66022687
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC NameN-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1-c1cn(CCC)nc1C
InChIInChI=1S/C17H25N3/c1-4-10-18-12-15-8-6-7-9-16(15)17-13-20(11-5-2)19-14(17)3/h6-9,13,18H,4-5,10-12H2,1-3H3
InChIKeyRGVSWLPHVXYPAI-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine (CID 66022687) is N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1-c1cn(CCC)nc1C.
What is the InChIKey of N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
The InChIKey is RGVSWLPHVXYPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-4-10-18-12-15-8-6-7-9-16(15)17-13-20(11-5-2)19-14(17)3/h6-9,13,18H,4-5,10-12H2,1-3H3.
What are the key properties of N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine?
N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine has a molecular weight of 271.41 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methyl-1-propylpyrazol-4-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66022687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).