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

C16H19N3 — CID 78995583

IUPAC3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine
SMILESCc1nn(C)c(C)c1CNCC#Cc1ccccc1
InChIInChI=1S/C16H19N3/c1-13-16(14(2)19(3)18-13)12-17-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,17H,11-12H2,1-3H3
InChIKeyUTUBXLCHUVJHAC-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.18
Rot. Bonds3

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

3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 78995583) has the molecular formula C16H19N3 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID78995583
Molecular FormulaC16H19N3
Molecular Weight253.35 g/mol
Exact Mass253.16
IUPAC Name3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine
SMILESCc1nn(C)c(C)c1CNCC#Cc1ccccc1
InChIInChI=1S/C16H19N3/c1-13-16(14(2)19(3)18-13)12-17-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,17H,11-12H2,1-3H3
InChIKeyUTUBXLCHUVJHAC-UHFFFAOYSA-N
XLogP2.18
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.18
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

N-[(1,3,5-trimethylpyrazol-4-yl)methyl]but-2-yn-1-amine
CID 79006322
4-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]benzonitrile
CID 60776965
2-phenyl-3-[(1,3,5-trimethylpyrazol-4-yl)methylamino]propanoic acid
CID 79231907
1-pyridin-4-yl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28670467
3-methyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]quinoxalin-2-amine
CID 79033643
3,3-dimethyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]butan-1-amine
CID 112727542
1-(4-chlorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]methanamine
CID 28738492
N-(2-methylphenyl)-2-[(1,3,5-trimethylpyrazol-4-yl)methylamino]acetamide
CID 78989578
phenyl N-[(1,3,5-trimethylpyrazol-4-yl)methyl]carbamate
CID 79036776
2-methyl-6-[[(1,3,5-trimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 112554596
N-[(2-methylpyrimidin-4-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 62339520
2,2-difluoro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]ethanamine
CID 78958688

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine (CID 78995583) is 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine is Cc1nn(C)c(C)c1CNCC#Cc1ccccc1.
What is the InChIKey of 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is UTUBXLCHUVJHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3/c1-13-16(14(2)19(3)18-13)12-17-11-7-10-15-8-5-4-6-9-15/h4-6,8-9,17H,11-12H2,1-3H3.
What are the key properties of 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 253.35 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 78995583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).