N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide

C17H20N6O — CID 167860304

IUPACN-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1cn(Cc2cnn(-c3ccccc3)c2)nn1
InChIInChI=1S/C17H20N6O/c1-13(24)19-17(2,3)16-12-22(21-20-16)10-14-9-18-23(11-14)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H,19,24)
InChIKeyBEIBVNPYYZLLMT-UHFFFAOYSA-N
MW324.39 g/mol
LogP1.88
Rot. Bonds5

About N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide

N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide (PubChem CID 167860304) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide
PubChem CID167860304
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC NameN-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide
SMILESCC(=O)NC(C)(C)c1cn(Cc2cnn(-c3ccccc3)c2)nn1
InChIInChI=1S/C17H20N6O/c1-13(24)19-17(2,3)16-12-22(21-20-16)10-14-9-18-23(11-14)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H,19,24)
InChIKeyBEIBVNPYYZLLMT-UHFFFAOYSA-N
XLogP1.88
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-amine
CID 63998552
1-[(1-phenylpyrazol-4-yl)methyl]pyrazole-4-carboxylic acid
CID 43565278
N-tert-butyl-2-(1-phenylpyrazol-4-yl)acetamide
CID 47141475
2-amino-N-[2-(1-phenyltriazol-4-yl)propan-2-yl]acetamide
CID 119345024
N'-acetyl-2-(1-phenylpyrazol-4-yl)acetohydrazide
CID 30905613
1-[1-[(1-phenylpyrazol-4-yl)methyl]pyrrol-2-yl]ethanone
CID 79107228
2,2-dimethyl-4-[(1-phenylpyrazol-4-yl)methylamino]butanoic acid
CID 122126840
methyl 2-[[2-(1-phenylpyrazol-4-yl)acetyl]amino]acetate
CID 47141661
2-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 119135361
N-[2-(1-benzyltriazol-4-yl)propan-2-yl]-2-(4-methoxyphenyl)-6-methylbenzamide
CID 102128116
methyl 2-[3-[4-[(1-phenylpyrazol-4-yl)methyl]piperazin-1-yl]propanoylamino]acetate
CID 71931745
2-methyl-3-[(1-phenylpyrazol-4-yl)methylsulfanyl]propanoic acid
CID 64915312

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide?
The IUPAC name of N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide (CID 167860304) is N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide.
What is the SMILES notation for N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide?
The canonical SMILES for N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide is CC(=O)NC(C)(C)c1cn(Cc2cnn(-c3ccccc3)c2)nn1.
What is the InChIKey of N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide?
The InChIKey is BEIBVNPYYZLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O/c1-13(24)19-17(2,3)16-12-22(21-20-16)10-14-9-18-23(11-14)15-7-5-4-6-8-15/h4-9,11-12H,10H2,1-3H3,(H,19,24).
What are the key properties of N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide?
N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide has a molecular weight of 324.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(1-phenylpyrazol-4-yl)methyl]triazol-4-yl]propan-2-yl]acetamide is sourced from PubChem (CID 167860304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).