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

C15H17N3 — CID 80688821

IUPACN-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCn1cc(CCNCC#Cc2ccccc2)cn1
InChIInChI=1S/C15H17N3/c1-18-13-15(12-17-18)9-11-16-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13,16H,9-11H2,1H3
InChIKeyUFRUDUPYOAQVDI-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.60
Rot. Bonds4

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

N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 80688821) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID80688821
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC NameN-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCn1cc(CCNCC#Cc2ccccc2)cn1
InChIInChI=1S/C15H17N3/c1-18-13-15(12-17-18)9-11-16-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13,16H,9-11H2,1H3
InChIKeyUFRUDUPYOAQVDI-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
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-[(1-methylpyrazol-4-yl)methyl]-2-phenylethanamine;hydrochloride
CID 126966836
N-[2-(4-methylpyrazol-1-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 103529718
N-[2-(1-methylpyrazol-4-yl)ethyl]-2-pyridin-4-ylethanamine
CID 80688590
3-phenyl-N-propylprop-2-yn-1-amine
CID 4717506
N-[(1-methylcyclobutyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 106813065
N-[(2,6-difluorophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
CID 112730093
N-[2-(1-methylpyrazol-4-yl)ethyl]benzenesulfonamide
CID 47235671
2,2-dimethyl-4-[2-(1-methylpyrazol-4-yl)ethylamino]butanenitrile
CID 80688978
N-(1,3-benzothiazol-2-ylmethyl)-2-(1-methylpyrazol-4-yl)ethanamine
CID 80688664
2-(1-methylpyrazol-4-yl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 79003445
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-methylsulfanylbutan-1-amine
CID 103002144
2-(1-methylpyrazol-3-yl)-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
CID 106104866

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine (CID 80688821) is N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine is Cn1cc(CCNCC#Cc2ccccc2)cn1.
What is the InChIKey of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is UFRUDUPYOAQVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-18-13-15(12-17-18)9-11-16-10-5-8-14-6-3-2-4-7-14/h2-4,6-7,12-13,16H,9-11H2,1H3.
What are the key properties of N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 239.32 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-methylpyrazol-4-yl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 80688821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).