N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine

C15H17N3 — CID 103529718

IUPACN-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1cnn(CCNCC#Cc2ccccc2)c1
InChIInChI=1S/C15H17N3/c1-14-12-17-18(13-14)11-10-16-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,9-11H2,1H3
InChIKeyBQQIGACOJYEQME-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.83
Rot. Bonds4

About N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine

N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 103529718) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID103529718
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC NameN-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1cnn(CCNCC#Cc2ccccc2)c1
InChIInChI=1S/C15H17N3/c1-14-12-17-18(13-14)11-10-16-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,9-11H2,1H3
InChIKeyBQQIGACOJYEQME-UHFFFAOYSA-N
XLogP1.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 80688821
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
N-[(4-methylphenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649741
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
N-(2-methoxyethyl)-2-(4-methylpyrazol-1-yl)ethanamine
CID 62565066
N-[(4-chlorophenyl)methyl]-2-(4-methylpyrazol-1-yl)ethanamine
CID 103649533
N-[3-(4-methylpyrazol-1-yl)propyl]-1-phenylmethanesulfonamide
CID 22207231
2-(4-methylpyrazol-1-yl)-N-[(2-methylpyrimidin-4-yl)methyl]ethanamine
CID 114094649
3-methoxy-N-[2-(4-methylpyrazol-1-yl)ethyl]propan-1-amine
CID 62565456
6-[2-(4-methylpyrazol-1-yl)ethylamino]hexan-1-ol
CID 103737929
N',N'-dimethyl-N-[2-(4-methylpyrazol-1-yl)ethyl]propane-1,3-diamine
CID 62565065
2-chloro-N-[2-(4-methylpyrazol-1-yl)ethyl]-2-phenylacetamide
CID 114130254

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine (CID 103529718) is N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine is Cc1cnn(CCNCC#Cc2ccccc2)c1.
What is the InChIKey of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is BQQIGACOJYEQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-14-12-17-18(13-14)11-10-16-9-5-8-15-6-3-2-4-7-15/h2-4,6-7,12-13,16H,9-11H2,1H3.
What are the key properties of N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 239.32 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 103529718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).