1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

C13H22N4 — CID 106228337

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cn(C)nc1C
InChIInChI=1S/C13H22N4/c1-5-7-11(6-2)15-13(8-14)12-9-17(4)16-10(12)3/h2,9,11,13,15H,5,7-8,14H2,1,3-4H3
InChIKeyJFCPVRTZUUBOPI-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.12
Rot. Bonds6

About 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine

1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (PubChem CID 106228337) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
PubChem CID106228337
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
SMILESC#CC(CCC)NC(CN)c1cn(C)nc1C
InChIInChI=1S/C13H22N4/c1-5-7-11(6-2)15-13(8-14)12-9-17(4)16-10(12)3/h2,9,11,13,15H,5,7-8,14H2,1,3-4H3
InChIKeyJFCPVRTZUUBOPI-UHFFFAOYSA-N
XLogP1.12
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethyl-1-methylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 114161042
N-hex-1-yn-3-yl-1-(4-methyl-3-pyridinyl)ethane-1,2-diamine
CID 114161073
1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
1-(5-fluoro-2-methylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228115
1-(3-ethylimidazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106227949
N-(2,2-difluoroethyl)-1-(1,3-dimethylpyrazol-4-yl)ethane-1,2-diamine
CID 83089687
1-(1,3-dimethylpyrazol-4-yl)-N-ethylpent-4-yn-1-amine
CID 102803730
1-(5-bromo-2-chlorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228356
1-(1,3-dimethylpyrazol-4-yl)decylhydrazine
CID 102804828
1-(1,3-dimethylpyrazol-4-yl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102697079
1-(4-bromo-2-fluorophenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228390
1-(1-benzofuran-3-yl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228522

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine (CID 106228337) is 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is C#CC(CCC)NC(CN)c1cn(C)nc1C.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
The InChIKey is JFCPVRTZUUBOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-5-7-11(6-2)15-13(8-14)12-9-17(4)16-10(12)3/h2,9,11,13,15H,5,7-8,14H2,1,3-4H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine?
1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine has a molecular weight of 234.35 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-hex-1-yn-3-ylethane-1,2-diamine is sourced from PubChem (CID 106228337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).