N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine

C9H13N3 — CID 62312530

IUPACN-(2-pyrazol-1-ylethyl)but-2-yn-1-amine
SMILESCC#CCNCCn1cccn1
InChIInChI=1S/C9H13N3/c1-2-3-5-10-7-9-12-8-4-6-11-12/h4,6,8,10H,5,7,9H2,1H3
InChIKeyVZCOTWUYKSQBQG-UHFFFAOYSA-N
MW163.22 g/mol
LogP0.50
Rot. Bonds4

About N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine

N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine (PubChem CID 62312530) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(2-pyrazol-1-ylethyl)but-2-yn-1-amine
PubChem CID62312530
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC NameN-(2-pyrazol-1-ylethyl)but-2-yn-1-amine
SMILESCC#CCNCCn1cccn1
InChIInChI=1S/C9H13N3/c1-2-3-5-10-7-9-12-8-4-6-11-12/h4,6,8,10H,5,7,9H2,1H3
InChIKeyVZCOTWUYKSQBQG-UHFFFAOYSA-N
XLogP0.50
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 50.50
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-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 61459569
N-[(1-methylcyclopropyl)methyl]-2-pyrazol-1-ylethanamine
CID 107165972
N-(2-iodoethyl)-2-pyrazol-1-ylethanamine
CID 114505529
N-(2-pyrazol-1-ylethyl)nonan-1-amine
CID 61463027
1-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 61463069
3-chloro-2,2-dimethyl-N-(2-pyrazol-1-ylethyl)propan-1-amine
CID 115363430
N-ethoxy-2-pyrazol-1-ylethanamine
CID 62067950
6-chloro-N-(2-pyrazol-1-ylethyl)hexan-1-amine
CID 107845447
5-chloro-N-(2-pyrazol-1-ylethyl)pentan-1-amine
CID 107319937
4-chloro-2,2-dimethyl-N-(2-pyrazol-1-ylethyl)butan-1-amine
CID 106139974
N-(cyclopentylmethyl)-2-pyrazol-1-ylethanamine
CID 61463105
3-(2-pyrazol-1-ylethylamino)propanamide
CID 61463114

Frequently Asked Questions

What is the IUPAC name of N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine?
The IUPAC name of N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine (CID 62312530) is N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine.
What is the SMILES notation for N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine?
The canonical SMILES for N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine is CC#CCNCCn1cccn1.
What is the InChIKey of N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine?
The InChIKey is VZCOTWUYKSQBQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-3-5-10-7-9-12-8-4-6-11-12/h4,6,8,10H,5,7,9H2,1H3.
What are the key properties of N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine?
N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine has a molecular weight of 163.22 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyrazol-1-ylethyl)but-2-yn-1-amine is sourced from PubChem (CID 62312530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).