3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

C15H17N3O — CID 103012935

IUPAC3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCn1cc(CCOc2ccccc2C#CCN)cn1
InChIInChI=1S/C15H17N3O/c1-18-12-13(11-17-18)8-10-19-15-7-3-2-5-14(15)6-4-9-16/h2-3,5,7,11-12H,8-10,16H2,1H3
InChIKeyABFFEUHHRIEGDR-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.35
Rot. Bonds4

About 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine

3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (PubChem CID 103012935) has the molecular formula C15H17N3O and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
PubChem CID103012935
Molecular FormulaC15H17N3O
Molecular Weight255.32 g/mol
Exact Mass255.14
IUPAC Name3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
SMILESCn1cc(CCOc2ccccc2C#CCN)cn1
InChIInChI=1S/C15H17N3O/c1-18-12-13(11-17-18)8-10-19-15-7-3-2-5-14(15)6-4-9-16/h2-3,5,7,11-12H,8-10,16H2,1H3
InChIKeyABFFEUHHRIEGDR-UHFFFAOYSA-N
XLogP1.35
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012969
3-[2-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 103012966
1-methyl-4-[2-(2-propan-2-ylphenoxy)ethyl]pyrazole
CID 103016128
4-[2-[2-(4-chlorobut-1-ynyl)-4-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012870
3-[2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]prop-2-yn-1-amine
CID 61493775
3-fluoro-4-[2-(1-methylpyrazol-4-yl)ethoxy]aniline
CID 102999336
2-[3-methoxy-2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]ethanamine
CID 103013018
[3-ethoxy-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]methanamine
CID 102999274
4-[2-[4-(3-chloroprop-1-ynyl)phenoxy]ethyl]-1-methylpyrazole
CID 103012849
[3-[2-(1-methylpyrazol-4-yl)ethoxy]-4-nitrophenyl]methanamine
CID 102999722
3-[3-methyl-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-ol
CID 103012802
4-[2-[4-(3-chloroprop-1-ynyl)-3-methylphenoxy]ethyl]-1-methylpyrazole
CID 103012916

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The IUPAC name of 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine (CID 103012935) is 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is Cn1cc(CCOc2ccccc2C#CCN)cn1.
What is the InChIKey of 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
The InChIKey is ABFFEUHHRIEGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O/c1-18-12-13(11-17-18)8-10-19-15-7-3-2-5-14(15)6-4-9-16/h2-3,5,7,11-12H,8-10,16H2,1H3.
What are the key properties of 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine?
3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine has a molecular weight of 255.32 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-yn-1-amine is sourced from PubChem (CID 103012935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).