2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide

C16H16N4O3 — CID 90580568

IUPAC2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)Cn1cccn1
InChIInChI=1S/C16H16N4O3/c17-16(22)13-6-1-2-7-14(13)23-11-4-3-8-18-15(21)12-20-10-5-9-19-20/h1-2,5-7,9-10H,8,11-12H2,(H2,17,22)(H,18,21)
InChIKeyMVGGGHUYKXMKFV-UHFFFAOYSA-N
MW312.33 g/mol
LogP0.18
Rot. Bonds6

About 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide

2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide (PubChem CID 90580568) has the molecular formula C16H16N4O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide.

Molecular Properties

Compound Name2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
PubChem CID90580568
Molecular FormulaC16H16N4O3
Molecular Weight312.33 g/mol
Exact Mass312.12
IUPAC Name2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide
SMILESNC(=O)c1ccccc1OCC#CCNC(=O)Cn1cccn1
InChIInChI=1S/C16H16N4O3/c17-16(22)13-6-1-2-7-14(13)23-11-4-3-8-18-15(21)12-20-10-5-9-19-20/h1-2,5-7,9-10H,8,11-12H2,(H2,17,22)(H,18,21)
InChIKeyMVGGGHUYKXMKFV-UHFFFAOYSA-N
XLogP0.18
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 50.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-(2-carbamoylphenoxy)but-2-ynylamino]-2-oxoacetate
CID 90580446
2-(4-benzamidobut-2-ynoxy)benzamide
CID 90580452
2-[4-[(2-thiophen-2-ylacetyl)amino]but-2-ynoxy]benzamide
CID 71803258
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyltriazole-4-carboxamide
CID 71803293
2-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]but-2-ynoxy]benzamide
CID 71803254
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 71803198
2-but-2-ynoxybenzamide
CID 177469094
2-(4-aminobut-2-ynoxy)benzamide
CID 126851898
2-[4-(benzylcarbamoylamino)but-2-ynoxy]benzamide
CID 71803302
2-[4-[[2-(3-methoxyphenoxy)acetyl]amino]but-2-ynoxy]benzamide
CID 90580499
2-[4-[(2-methylsulfanylbenzoyl)amino]but-2-ynoxy]benzamide
CID 90580532
N-[4-(2-carbamoylphenoxy)but-2-ynyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90580413

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide?
The IUPAC name of 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide (CID 90580568) is 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide.
What is the SMILES notation for 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide?
The canonical SMILES for 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide is NC(=O)c1ccccc1OCC#CCNC(=O)Cn1cccn1.
What is the InChIKey of 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide?
The InChIKey is MVGGGHUYKXMKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3/c17-16(22)13-6-1-2-7-14(13)23-11-4-3-8-18-15(21)12-20-10-5-9-19-20/h1-2,5-7,9-10H,8,11-12H2,(H2,17,22)(H,18,21).
What are the key properties of 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide?
2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide has a molecular weight of 312.33 g/mol, XLogP of 0.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-pyrazol-1-ylacetyl)amino]but-2-ynoxy]benzamide is sourced from PubChem (CID 90580568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).