N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride

C7H8ClN3O — CID 155820287

IUPACN-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride
SMILESCC#CC(=O)Nc1cn[nH]c1.Cl
InChIInChI=1S/C7H7N3O.ClH/c1-2-3-7(11)10-6-4-8-9-5-6;/h4-5H,1H3,(H,8,9)(H,10,11);1H
InChIKeyUBNMXXPYHMWSJK-UHFFFAOYSA-N
MW185.61 g/mol
LogP0.79
Rot. Bonds1

About N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride

N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride (PubChem CID 155820287) has the molecular formula C7H8ClN3O and a molecular weight of 185.61 g/mol. Its IUPAC name is N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride.

Molecular Properties

Compound NameN-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride
PubChem CID155820287
Molecular FormulaC7H8ClN3O
Molecular Weight185.61 g/mol
Exact Mass185.04
IUPAC NameN-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride
SMILESCC#CC(=O)Nc1cn[nH]c1.Cl
InChIInChI=1S/C7H7N3O.ClH/c1-2-3-7(11)10-6-4-8-9-5-6;/h4-5H,1H3,(H,8,9)(H,10,11);1H
InChIKeyUBNMXXPYHMWSJK-UHFFFAOYSA-N
XLogP0.79
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride?
The IUPAC name of N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride (CID 155820287) is N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride.
What is the SMILES notation for N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride?
The canonical SMILES for N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride is CC#CC(=O)Nc1cn[nH]c1.Cl.
What is the InChIKey of N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride?
The InChIKey is UBNMXXPYHMWSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O.ClH/c1-2-3-7(11)10-6-4-8-9-5-6;/h4-5H,1H3,(H,8,9)(H,10,11);1H.
What are the key properties of N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride?
N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride has a molecular weight of 185.61 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-pyrazol-4-yl)but-2-ynamide;hydrochloride is sourced from PubChem (CID 155820287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).