N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine

C16H19N3 — CID 107234255

IUPACN-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H19N3/c1-3-6-15(4-2)17-13-14-7-9-16(10-8-14)19-12-5-11-18-19/h2,5,7-12,15,17H,3,6,13H2,1H3
InChIKeyFGHQGRSZRKBOKC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.76
Rot. Bonds6

About N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine

N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine (PubChem CID 107234255) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine
PubChem CID107234255
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC NameN-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccc(-n2cccn2)cc1
InChIInChI=1S/C16H19N3/c1-3-6-15(4-2)17-13-14-7-9-16(10-8-14)19-12-5-11-18-19/h2,5,7-12,15,17H,3,6,13H2,1H3
InChIKeyFGHQGRSZRKBOKC-UHFFFAOYSA-N
XLogP2.76
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.76
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-[(4-trimethylsilylphenyl)methyl]hex-1-yn-3-amine
CID 114161247
N-[[4-(methoxymethyl)phenyl]methyl]hex-1-yn-3-amine
CID 107234261
2-[(4-pyrazol-1-ylphenyl)methylamino]propane-1,3-diol
CID 65310420
N-(2-pyrazol-1-ylethyl)hex-1-yn-3-amine
CID 106230031
4-methoxy-N-[(4-pyrazol-1-ylphenyl)methyl]butan-2-amine
CID 62733351
(1S)-1-(5-methylfuran-2-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 51675926
N-[(1-methylpyrazol-4-yl)methyl]hex-1-yn-3-amine
CID 107234285
1-methoxy-3-methyl-N-[(4-pyrazol-1-ylphenyl)methyl]butan-2-amine
CID 65047843
N-(furan-3-ylmethyl)hex-1-yn-3-amine
CID 106226947
(1S)-1-cyclopentyl-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 81386103
(1R)-1-(furan-2-yl)-N-[(4-pyrazol-1-ylphenyl)methyl]ethanamine
CID 51675922
4-ethyl-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 43226671

Frequently Asked Questions

What is the IUPAC name of N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine (CID 107234255) is N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine?
The InChIKey is FGHQGRSZRKBOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-3-6-15(4-2)17-13-14-7-9-16(10-8-14)19-12-5-11-18-19/h2,5,7-12,15,17H,3,6,13H2,1H3.
What are the key properties of N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine?
N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine has a molecular weight of 253.35 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-pyrazol-1-ylphenyl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 107234255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).