3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide

C16H16N6O — CID 166417896

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cn[nH]c2-c2ccccn2)N=N1
InChIInChI=1S/C16H16N6O/c1-2-3-8-16(21-22-16)9-7-14(23)19-13-11-18-20-15(13)12-6-4-5-10-17-12/h1,4-6,10-11H,3,7-9H2,(H,18,20)(H,19,23)
InChIKeyJEMDSKUMKBDTMG-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.77
Rot. Bonds7

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide (PubChem CID 166417896) has the molecular formula C16H16N6O and a molecular weight of 308.34 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
PubChem CID166417896
Molecular FormulaC16H16N6O
Molecular Weight308.34 g/mol
Exact Mass308.14
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2cn[nH]c2-c2ccccn2)N=N1
InChIInChI=1S/C16H16N6O/c1-2-3-8-16(21-22-16)9-7-14(23)19-13-11-18-20-15(13)12-6-4-5-10-17-12/h1,4-6,10-11H,3,7-9H2,(H,18,20)(H,19,23)
InChIKeyJEMDSKUMKBDTMG-UHFFFAOYSA-N
XLogP2.77
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.77
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

2-pyridin-3-yl-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)acetamide
CID 166192558
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
3,5-dimethyl-N-[2-oxo-2-[(5-pyridin-2-yl-1H-pyrazol-4-yl)amino]ethyl]benzamide
CID 86796993
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide
CID 166423372
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(oxetan-3-yloxy)phenyl]propanamide
CID 166409429
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
6-(ethylamino)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)pyridine-3-carboxamide
CID 166397794
2-(5-pyridin-2-yl-1H-pyrazol-4-yl)acetic acid
CID 121213660

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide (CID 166417896) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide is C#CCCC1(CCC(=O)Nc2cn[nH]c2-c2ccccn2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide?
The InChIKey is JEMDSKUMKBDTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O/c1-2-3-8-16(21-22-16)9-7-14(23)19-13-11-18-20-15(13)12-6-4-5-10-17-12/h1,4-6,10-11H,3,7-9H2,(H,18,20)(H,19,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide has a molecular weight of 308.34 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide is sourced from PubChem (CID 166417896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).