3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide

C21H25N5O2 — CID 166417624

IUPAC3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)N=N1
InChIInChI=1S/C21H25N5O2/c1-5-6-13-21(23-24-21)14-12-17(27)22-18-19(15(2)3)25(4)26(20(18)28)16-10-8-7-9-11-16/h1,7-11,15H,6,12-14H2,2-4H3,(H,22,27)
InChIKeyVLTXDPYDTKUXPI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.59
Rot. Bonds8

About 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide

3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide (PubChem CID 166417624) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
PubChem CID166417624
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide
SMILESC#CCCC1(CCC(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)N=N1
InChIInChI=1S/C21H25N5O2/c1-5-6-13-21(23-24-21)14-12-17(27)22-18-19(15(2)3)25(4)26(20(18)28)16-10-8-7-9-11-16/h1,7-11,15H,6,12-14H2,2-4H3,(H,22,27)
InChIKeyVLTXDPYDTKUXPI-UHFFFAOYSA-N
XLogP3.59
TPSA80.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-ethyl-1-methyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
CID 166418211
3-(3-but-3-ynyldiazirin-3-yl)-N-(4-phenyl-1,2,4-triazol-3-yl)propanamide
CID 166417934
N-(1-benzyl-2-oxo-3-pyridinyl)-3-(3-but-3-ynyldiazirin-3-yl)propanamide
CID 166417884
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-[4-[3-(2,5-dioxoimidazolidin-1-yl)propanoylamino]phenyl]propanamide
CID 166423141
3-(3-but-3-ynyldiazirin-3-yl)-N-(2,3-dimethoxyphenyl)propanamide
CID 167922696
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-3-methylsulfanylpropanamide
CID 34673124
3-(3-but-3-ynyldiazirin-3-yl)-N-propylpropanamide
CID 170526590
1-[4-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]phenyl]triazole-4-carboxylic acid
CID 154772233
N-[2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)amino]-2-oxoethyl]-4-methylpentanamide
CID 51135422
3-(3-but-3-ynyldiazirin-3-yl)-N-(5-pyridin-2-yl-1H-pyrazol-4-yl)propanamide
CID 166417896
4-amino-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)butanamide;hydrochloride
CID 119261471

Frequently Asked Questions

What is the IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide?
The IUPAC name of 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide (CID 166417624) is 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide is C#CCCC1(CCC(=O)Nc2c(C(C)C)n(C)n(-c3ccccc3)c2=O)N=N1.
What is the InChIKey of 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide?
The InChIKey is VLTXDPYDTKUXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c1-5-6-13-21(23-24-21)14-12-17(27)22-18-19(15(2)3)25(4)26(20(18)28)16-10-8-7-9-11-16/h1,7-11,15H,6,12-14H2,2-4H3,(H,22,27).
What are the key properties of 3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide?
3-(3-but-3-ynyldiazirin-3-yl)-N-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide has a molecular weight of 379.46 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 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-(1-methyl-3-oxo-2-phenyl-5-propan-2-ylpyrazol-4-yl)propanamide is sourced from PubChem (CID 166417624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).