3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

C14H15N3 — CID 106756777

IUPAC3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccnn2C)c1
InChIInChI=1S/C14H15N3/c1-4-12-6-5-7-13(10-12)16-11(2)14-8-9-15-17(14)3/h1,5-11,16H,2-3H3
InChIKeyNCBSWGXCMFZEIL-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.57
Rot. Bonds3

About 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline

3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (PubChem CID 106756777) has the molecular formula C14H15N3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
PubChem CID106756777
Molecular FormulaC14H15N3
Molecular Weight225.29 g/mol
Exact Mass225.13
IUPAC Name3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
SMILESC#Cc1cccc(NC(C)c2ccnn2C)c1
InChIInChI=1S/C14H15N3/c1-4-12-6-5-7-13(10-12)16-11(2)14-8-9-15-17(14)3/h1,5-11,16H,2-3H3
InChIKeyNCBSWGXCMFZEIL-UHFFFAOYSA-N
XLogP2.57
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-methylpyrazol-3-yl)ethyl]-3-pyrrolidin-1-ylaniline
CID 106757576
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 106757227
N-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenyl]cyclopropanecarboxamide
CID 106756909
3-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenyl]propan-1-ol
CID 106758050
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106757445
4-methyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756900
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
CID 43200554
3-[2-(dimethylamino)ethoxy]-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757328
4-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756876
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The IUPAC name of 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline (CID 106756777) is 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The canonical SMILES for 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is C#Cc1cccc(NC(C)c2ccnn2C)c1.
What is the InChIKey of 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
The InChIKey is NCBSWGXCMFZEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3/c1-4-12-6-5-7-13(10-12)16-11(2)14-8-9-15-17(14)3/h1,5-11,16H,2-3H3.
What are the key properties of 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline?
3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline has a molecular weight of 225.29 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline is sourced from PubChem (CID 106756777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).