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

C18H20N6O — CID 166429925

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cc(-c3ccncc3)n[nH]2)N=N1
InChIInChI=1S/C18H20N6O/c1-2-3-8-18(23-24-18)9-4-17(25)20-12-7-15-13-16(22-21-15)14-5-10-19-11-6-14/h1,5-6,10-11,13H,3-4,7-9,12H2,(H,20,25)(H,21,22)
InChIKeyVLRJWBWGWBHHCH-UHFFFAOYSA-N
MW336.40 g/mol
LogP2.49
Rot. Bonds9

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

3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide (PubChem CID 166429925) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide
PubChem CID166429925
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide
SMILESC#CCCC1(CCC(=O)NCCc2cc(-c3ccncc3)n[nH]2)N=N1
InChIInChI=1S/C18H20N6O/c1-2-3-8-18(23-24-18)9-4-17(25)20-12-7-15-13-16(22-21-15)14-5-10-19-11-6-14/h1,5-6,10-11,13H,3-4,7-9,12H2,(H,20,25)(H,21,22)
InChIKeyVLRJWBWGWBHHCH-UHFFFAOYSA-N
XLogP2.49
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 52.49
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

3-(3-but-3-ynyldiazirin-3-yl)-N-(2-imidazo[1,2-a]pyridin-8-ylethyl)propanamide
CID 166429910
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 167908478
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(2-oxo-1,3-dihydroindol-5-yl)butanamide
CID 166416504
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]propanamide
CID 154769463
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
CID 146152928
methyl 3-[2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]ethylamino]benzoate
CID 167863790
N-[3-[2-(3-but-3-ynyldiazirin-3-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 166416382
3-(3-but-3-ynyldiazirin-3-yl)-N-[(propanoylamino)methyl]propanamide
CID 165022652
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-oxo-2-(quinolin-8-ylamino)ethyl]propanamide
CID 166417753
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide (CID 166429925) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide is C#CCCC1(CCC(=O)NCCc2cc(-c3ccncc3)n[nH]2)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide?
The InChIKey is VLRJWBWGWBHHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-2-3-8-18(23-24-18)9-4-17(25)20-12-7-15-13-16(22-21-15)14-5-10-19-11-6-14/h1,5-6,10-11,13H,3-4,7-9,12H2,(H,20,25)(H,21,22).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide has a molecular weight of 336.40 g/mol, XLogP of 2.49, 9 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-[2-(3-pyridin-4-yl-1H-pyrazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 166429925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).