N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine

C11H17N3 — CID 79006322

IUPACN-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1c(C)nn(C)c1C
InChIInChI=1S/C11H17N3/c1-5-6-7-12-8-11-9(2)13-14(4)10(11)3/h12H,7-8H2,1-4H3
InChIKeyDIJQYYIWHVDSNL-UHFFFAOYSA-N
MW191.28 g/mol
LogP1.15
Rot. Bonds3

About N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine (PubChem CID 79006322) has the molecular formula C11H17N3 and a molecular weight of 191.28 g/mol. Its IUPAC name is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
PubChem CID79006322
Molecular FormulaC11H17N3
Molecular Weight191.28 g/mol
Exact Mass191.14
IUPAC NameN-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1c(C)nn(C)c1C
InChIInChI=1S/C11H17N3/c1-5-6-7-12-8-11-9(2)13-14(4)10(11)3/h12H,7-8H2,1-4H3
InChIKeyDIJQYYIWHVDSNL-UHFFFAOYSA-N
XLogP1.15
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.28
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine
CID 78995583
3-methyl-1-[(1,3,5-trimethylpyrazol-4-yl)methylamino]butan-2-ol
CID 111422037
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
CID 112727542
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]octan-1-amine
CID 78911426
1-(1,3,5-trimethylpyrazol-4-yl)hex-4-yn-2-amine
CID 105112523
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
2-pyrrolidin-1-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 28654112
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)methanamine
CID 113246429
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]pent-4-en-1-amine
CID 78993034

Frequently Asked Questions

What is the IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine (CID 79006322) is N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine is CC#CCNCc1c(C)nn(C)c1C.
What is the InChIKey of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine?
The InChIKey is DIJQYYIWHVDSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3/c1-5-6-7-12-8-11-9(2)13-14(4)10(11)3/h12H,7-8H2,1-4H3.
What are the key properties of N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine?
N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine has a molecular weight of 191.28 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 79006322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).