N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine

C12H19N3 — CID 83082202

IUPACN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H19N3/c1-6-7-13-8-10-9-15(5)14-11(10)12(2,3)4/h1,9,13H,7-8H2,2-5H3
InChIKeyMYCYRHVICSYZHZ-UHFFFAOYSA-N
MW205.30 g/mol
LogP1.44
Rot. Bonds3

About N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine

N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine (PubChem CID 83082202) has the molecular formula C12H19N3 and a molecular weight of 205.30 g/mol. Its IUPAC name is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
PubChem CID83082202
Molecular FormulaC12H19N3
Molecular Weight205.30 g/mol
Exact Mass205.16
IUPAC NameN-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cn(C)nc1C(C)(C)C
InChIInChI=1S/C12H19N3/c1-6-7-13-8-10-9-15(5)14-11(10)12(2,3)4/h1,9,13H,7-8H2,2-5H3
InChIKeyMYCYRHVICSYZHZ-UHFFFAOYSA-N
XLogP1.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 51.44
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine (CID 83082202) is N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine is C#CCNCc1cn(C)nc1C(C)(C)C.
What is the InChIKey of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
The InChIKey is MYCYRHVICSYZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3/c1-6-7-13-8-10-9-15(5)14-11(10)12(2,3)4/h1,9,13H,7-8H2,2-5H3.
What are the key properties of N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine?
N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine has a molecular weight of 205.30 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-tert-butyl-1-methylpyrazol-4-yl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 83082202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).