3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide

C17H19N5O — CID 167985643

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCCn2ncc3ccccc32)N=N1
InChIInChI=1S/C17H19N5O/c1-2-3-9-17(20-21-17)10-8-16(23)18-11-12-22-15-7-5-4-6-14(15)13-19-22/h1,4-7,13H,3,8-12H2,(H,18,23)
InChIKeyISQQKVZETHQFCG-UHFFFAOYSA-N
MW309.37 g/mol
LogP2.51
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide (PubChem CID 167985643) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
PubChem CID167985643
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
SMILESC#CCCC1(CCC(=O)NCCn2ncc3ccccc32)N=N1
InChIInChI=1S/C17H19N5O/c1-2-3-9-17(20-21-17)10-8-16(23)18-11-12-22-15-7-5-4-6-14(15)13-19-22/h1,4-7,13H,3,8-12H2,(H,18,23)
InChIKeyISQQKVZETHQFCG-UHFFFAOYSA-N
XLogP2.51
TPSA71.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 52.51
H-Bond Donors ≤ 51
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-(6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)ethyl]propanamide
CID 166409432
3-(3-but-3-ynyldiazirin-3-yl)-N-[3-oxo-3-(pyridin-3-ylamino)propyl]propanamide
CID 166417757
3-indazol-1-ylpropanoic acid
CID 805922
N-(3-indazol-1-ylpropyl)-3-methylsulfonylpropanamide
CID 131934698
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-[2-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)ethyl]propanamide
CID 146152928
5-[(2-indazol-1-ylacetyl)amino]pentanoic acid
CID 119234556
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]propanamide
CID 154773438
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-(3-chloropyrazolo[1,5-a]pyrimidin-6-yl)ethyl]propanamide
CID 154786065
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide (CID 167985643) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide is C#CCCC1(CCC(=O)NCCn2ncc3ccccc32)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide?
The InChIKey is ISQQKVZETHQFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-2-3-9-17(20-21-17)10-8-16(23)18-11-12-22-15-7-5-4-6-14(15)13-19-22/h1,4-7,13H,3,8-12H2,(H,18,23).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide has a molecular weight of 309.37 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 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-indazol-1-ylethyl)propanamide is sourced from PubChem (CID 167985643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).