N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine

C15H17N3 — CID 106225141

IUPACN-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H17N3/c1-3-13(4-2)16-12-14-10-11-18(17-14)15-8-6-5-7-9-15/h1,5-11,13,16H,4,12H2,2H3
InChIKeyLIGPKCWMUPUCPM-UHFFFAOYSA-N
MW239.32 g/mol
LogP2.37
Rot. Bonds5

About N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine

N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine (PubChem CID 106225141) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine.

Molecular Properties

Compound NameN-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine
PubChem CID106225141
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC NameN-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine
SMILESC#CC(CC)NCc1ccn(-c2ccccc2)n1
InChIInChI=1S/C15H17N3/c1-3-13(4-2)16-12-14-10-11-18(17-14)15-8-6-5-7-9-15/h1,5-11,13,16H,4,12H2,2H3
InChIKeyLIGPKCWMUPUCPM-UHFFFAOYSA-N
XLogP2.37
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine?
The IUPAC name of N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine (CID 106225141) is N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine.
What is the SMILES notation for N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine?
The canonical SMILES for N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine is C#CC(CC)NCc1ccn(-c2ccccc2)n1.
What is the InChIKey of N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine?
The InChIKey is LIGPKCWMUPUCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-3-13(4-2)16-12-14-10-11-18(17-14)15-8-6-5-7-9-15/h1,5-11,13,16H,4,12H2,2H3.
What are the key properties of N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine?
N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine has a molecular weight of 239.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine is sourced from PubChem (CID 106225141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).