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

C16H19N7O — CID 166423372

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cn[nH]c2-c2ccnn2C)N=N1
InChIInChI=1S/C16H19N7O/c1-3-4-7-16(21-22-16)8-5-14(24)17-10-12-11-18-20-15(12)13-6-9-19-23(13)2/h1,6,9,11H,4-5,7-8,10H2,2H3,(H,17,24)(H,18,20)
InChIKeyXOVOMZFNBHNFHY-UHFFFAOYSA-N
MW325.38 g/mol
LogP1.78
Rot. Bonds8

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

3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide (PubChem CID 166423372) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide
PubChem CID166423372
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide
SMILESC#CCCC1(CCC(=O)NCc2cn[nH]c2-c2ccnn2C)N=N1
InChIInChI=1S/C16H19N7O/c1-3-4-7-16(21-22-16)8-5-14(24)17-10-12-11-18-20-15(12)13-6-9-19-23(13)2/h1,6,9,11H,4-5,7-8,10H2,2H3,(H,17,24)(H,18,20)
InChIKeyXOVOMZFNBHNFHY-UHFFFAOYSA-N
XLogP1.78
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 106759036
methyl 3-[2-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]propanoate
CID 166418186
3-(3-but-3-ynyldiazirin-3-yl)-N-[[4-(dimethylamino)-2-pyridinyl]methyl]propanamide
CID 167900824
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
3-(3-but-3-ynyldiazirin-3-yl)-N-(isoquinolin-1-ylmethyl)propanamide
CID 166417625
3-(3-but-3-ynyldiazirin-3-yl)-N-[(2-morpholin-4-ylsulfonylphenyl)methyl]propanamide
CID 167973790
3-(3-but-3-ynyldiazirin-3-yl)-N-[(4-methyl-2-propan-2-yl-1,3-oxazol-5-yl)methyl]propanamide
CID 167846037
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-indazol-1-ylethyl)propanamide
CID 167985643
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
N-[[1-(4-bromophenyl)tetrazol-5-yl]methyl]-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166429464
5-(1,3-benzodioxol-5-yl)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1H-pyrazole-4-carboxamide
CID 167763759
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1-methyl-2-phenylpyrrolidin-3-yl)methyl]propanamide
CID 166429773

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide (CID 166423372) is 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide is C#CCCC1(CCC(=O)NCc2cn[nH]c2-c2ccnn2C)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide?
The InChIKey is XOVOMZFNBHNFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N7O/c1-3-4-7-16(21-22-16)8-5-14(24)17-10-12-11-18-20-15(12)13-6-9-19-23(13)2/h1,6,9,11H,4-5,7-8,10H2,2H3,(H,17,24)(H,18,20).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide has a molecular weight of 325.38 g/mol, XLogP of 1.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-but-3-ynyldiazirin-3-yl)-N-[[5-(2-methylpyrazol-3-yl)-1H-pyrazol-4-yl]methyl]propanamide is sourced from PubChem (CID 166423372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).