N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine

C17H21N3 — CID 106227178

IUPACN-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H21N3/c1-4-9-16(5-2)19-14(3)15-12-18-20(13-15)17-10-7-6-8-11-17/h2,6-8,10-14,16,19H,4,9H2,1,3H3
InChIKeyJYSBUONEKRQGMZ-UHFFFAOYSA-N
MW267.38 g/mol
LogP3.32
Rot. Bonds6

About N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine

N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine (PubChem CID 106227178) has the molecular formula C17H21N3 and a molecular weight of 267.38 g/mol. Its IUPAC name is N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
PubChem CID106227178
Molecular FormulaC17H21N3
Molecular Weight267.38 g/mol
Exact Mass267.17
IUPAC NameN-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NC(C)c1cnn(-c2ccccc2)c1
InChIInChI=1S/C17H21N3/c1-4-9-16(5-2)19-14(3)15-12-18-20(13-15)17-10-7-6-8-11-17/h2,6-8,10-14,16,19H,4,9H2,1,3H3
InChIKeyJYSBUONEKRQGMZ-UHFFFAOYSA-N
XLogP3.32
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.38
LogP ≤ 53.32
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

3-methyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]butan-2-amine
CID 81300600
2-[1-(1-phenylpyrazol-4-yl)ethylamino]propan-1-ol
CID 81343823
1-(1-phenylpyrazol-4-yl)ethylhydrazine
CID 81470645
N-(1-pyridin-4-ylethyl)hex-1-yn-3-amine
CID 103520520
1-[1-(1-phenylpyrazol-4-yl)ethylamino]pentan-3-ol
CID 115729125
4-methyl-2-[1-(1-phenylpyrazol-4-yl)ethylamino]pentan-1-ol
CID 81319723
2-[1-(1-phenylpyrazol-4-yl)ethylamino]ethanol
CID 81302041
[3-methyl-1-(1-phenylpyrazol-4-yl)hexyl]hydrazine
CID 105298119
N-methoxy-1-(1-phenylpyrazol-4-yl)ethanamine
CID 82706482
4-methoxy-3-[1-(1-phenylpyrazol-4-yl)ethylamino]butan-1-ol
CID 103785449
N-(2-ethylsulfonylethyl)-1-(1-phenylpyrazol-4-yl)ethanamine
CID 103780937
(1S)-1-cyclopentyl-N-[1-(1-phenylpyrazol-4-yl)ethyl]ethanamine
CID 81473468

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine?
The IUPAC name of N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine (CID 106227178) is N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine?
The canonical SMILES for N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine is C#CC(CCC)NC(C)c1cnn(-c2ccccc2)c1.
What is the InChIKey of N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine?
The InChIKey is JYSBUONEKRQGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3/c1-4-9-16(5-2)19-14(3)15-12-18-20(13-15)17-10-7-6-8-11-17/h2,6-8,10-14,16,19H,4,9H2,1,3H3.
What are the key properties of N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine?
N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine has a molecular weight of 267.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-phenylpyrazol-4-yl)ethyl]hex-1-yn-3-amine is sourced from PubChem (CID 106227178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).