N-prop-2-ynyl-4-pyrazol-1-ylbenzamide

C13H11N3O — CID 30601389

IUPACN-prop-2-ynyl-4-pyrazol-1-ylbenzamide
SMILESC#CCNC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H11N3O/c1-2-8-14-13(17)11-4-6-12(7-5-11)16-10-3-9-15-16/h1,3-7,9-10H,8H2,(H,14,17)
InChIKeyQNKDMERFZNSNHR-UHFFFAOYSA-N
MW225.25 g/mol
LogP1.24
Rot. Bonds3

About N-prop-2-ynyl-4-pyrazol-1-ylbenzamide

N-prop-2-ynyl-4-pyrazol-1-ylbenzamide (PubChem CID 30601389) has the molecular formula C13H11N3O and a molecular weight of 225.25 g/mol. Its IUPAC name is N-prop-2-ynyl-4-pyrazol-1-ylbenzamide.

Molecular Properties

Compound NameN-prop-2-ynyl-4-pyrazol-1-ylbenzamide
PubChem CID30601389
Molecular FormulaC13H11N3O
Molecular Weight225.25 g/mol
Exact Mass225.09
IUPAC NameN-prop-2-ynyl-4-pyrazol-1-ylbenzamide
SMILESC#CCNC(=O)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C13H11N3O/c1-2-8-14-13(17)11-4-6-12(7-5-11)16-10-3-9-15-16/h1,3-7,9-10H,8H2,(H,14,17)
InChIKeyQNKDMERFZNSNHR-UHFFFAOYSA-N
XLogP1.24
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-prop-2-ynyl-6-[1-(4-pyrazol-1-ylphenyl)ethylamino]pyridine-3-carboxamide
CID 133327135
N-(3-hydroxy-2-methylpropyl)-4-pyrazol-1-ylbenzamide
CID 65031869
N-[2-[di(propan-2-yl)amino]ethyl]-4-pyrazol-1-ylbenzamide
CID 18160782
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-4-pyrazol-1-ylbenzamide
CID 18157119
4-pyrazol-1-yl-N-(pyridin-2-ylmethyl)benzamide
CID 40673388
N-(1-hydroxypropan-2-yl)-4-pyrazol-1-ylbenzamide
CID 43418766
(2S)-2-phenyl-3-[(4-pyrazol-1-ylbenzoyl)amino]propanoic acid
CID 97081236
N-[2-hydroxy-2-(2-methylphenyl)ethyl]-4-pyrazol-1-ylbenzamide
CID 111119910
3-(prop-2-ynylsulfamoyl)-N-[(4-pyrazol-1-ylphenyl)methyl]benzamide
CID 46468352
N-(2-phenylsulfanylethyl)-4-pyrazol-1-ylbenzamide
CID 9483024
4-(methoxymethyl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 26081638
N-[(1-piperidin-1-ylcyclohexyl)methyl]-4-pyrazol-1-ylbenzamide
CID 9291996

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-4-pyrazol-1-ylbenzamide?
The IUPAC name of N-prop-2-ynyl-4-pyrazol-1-ylbenzamide (CID 30601389) is N-prop-2-ynyl-4-pyrazol-1-ylbenzamide.
What is the SMILES notation for N-prop-2-ynyl-4-pyrazol-1-ylbenzamide?
The canonical SMILES for N-prop-2-ynyl-4-pyrazol-1-ylbenzamide is C#CCNC(=O)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-prop-2-ynyl-4-pyrazol-1-ylbenzamide?
The InChIKey is QNKDMERFZNSNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O/c1-2-8-14-13(17)11-4-6-12(7-5-11)16-10-3-9-15-16/h1,3-7,9-10H,8H2,(H,14,17).
What are the key properties of N-prop-2-ynyl-4-pyrazol-1-ylbenzamide?
N-prop-2-ynyl-4-pyrazol-1-ylbenzamide has a molecular weight of 225.25 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-4-pyrazol-1-ylbenzamide is sourced from PubChem (CID 30601389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).