N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine

C13H21N3 — CID 106229761

IUPACN-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccn(C(C)C)n1
InChIInChI=1S/C13H21N3/c1-5-7-12(6-2)14-10-13-8-9-16(15-13)11(3)4/h2,8-9,11-12,14H,5,7,10H2,1,3-4H3
InChIKeyVSWLLDLZFZIIOI-UHFFFAOYSA-N
MW219.33 g/mol
LogP2.36
Rot. Bonds6

About N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine

N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine (PubChem CID 106229761) has the molecular formula C13H21N3 and a molecular weight of 219.33 g/mol. Its IUPAC name is N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine.

Molecular Properties

Compound NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine
PubChem CID106229761
Molecular FormulaC13H21N3
Molecular Weight219.33 g/mol
Exact Mass219.17
IUPAC NameN-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine
SMILESC#CC(CCC)NCc1ccn(C(C)C)n1
InChIInChI=1S/C13H21N3/c1-5-7-12(6-2)14-10-13-8-9-16(15-13)11(3)4/h2,8-9,11-12,14H,5,7,10H2,1,3-4H3
InChIKeyVSWLLDLZFZIIOI-UHFFFAOYSA-N
XLogP2.36
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 52.36
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-propan-2-ylpyrazol-3-yl)methyl]pentan-2-amine
CID 64771079
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]pent-1-yn-3-amine
CID 114161157
N-[(1-pentan-3-ylpyrazol-3-yl)methyl]hexan-3-amine
CID 64799152
1-(1-propan-2-ylpyrazol-3-yl)hexane-2,3-diol
CID 103454908
1-iodo-3-methyl-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 107859366
1-(1-propan-2-ylpyrazol-3-yl)-N-propylpentan-2-amine
CID 64771198
N-(quinolin-2-ylmethyl)hex-1-yn-3-amine
CID 106227146
N-[(1-phenylpyrazol-3-yl)methyl]pent-1-yn-3-amine
CID 106225141
N-[(1-propan-2-ylpyrazol-3-yl)methyl]butanamide
CID 171523336
1-(1-propan-2-ylpyrazol-3-yl)hexan-3-amine
CID 64773654
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1-chlorobutan-2-amine
CID 65026559
4-chloro-1-methoxy-N-[(1-propan-2-ylpyrazol-3-yl)methyl]butan-2-amine
CID 106152849

Frequently Asked Questions

What is the IUPAC name of N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine?
The IUPAC name of N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine (CID 106229761) is N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine.
What is the SMILES notation for N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine?
The canonical SMILES for N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine is C#CC(CCC)NCc1ccn(C(C)C)n1.
What is the InChIKey of N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine?
The InChIKey is VSWLLDLZFZIIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3/c1-5-7-12(6-2)14-10-13-8-9-16(15-13)11(3)4/h2,8-9,11-12,14H,5,7,10H2,1,3-4H3.
What are the key properties of N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine?
N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine has a molecular weight of 219.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-propan-2-ylpyrazol-3-yl)methyl]hex-1-yn-3-amine is sourced from PubChem (CID 106229761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).