5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile

C13H19N5O — CID 71991379

IUPAC5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile
SMILESCC(C(=O)n1ncc(C#N)c1N)N1CCCCCC1
InChIInChI=1S/C13H19N5O/c1-10(17-6-4-2-3-5-7-17)13(19)18-12(15)11(8-14)9-16-18/h9-10H,2-7,15H2,1H3
InChIKeyXLLWEYMXMPUMOJ-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.24
Rot. Bonds2

About 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile

5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile (PubChem CID 71991379) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile
PubChem CID71991379
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile
SMILESCC(C(=O)n1ncc(C#N)c1N)N1CCCCCC1
InChIInChI=1S/C13H19N5O/c1-10(17-6-4-2-3-5-7-17)13(19)18-12(15)11(8-14)9-16-18/h9-10H,2-7,15H2,1H3
InChIKeyXLLWEYMXMPUMOJ-UHFFFAOYSA-N
XLogP1.24
TPSA87.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-cyclopentyl-4-methyl-1H-pyrazol-5-yl)-2-(4-methyl-1,4-diazepan-1-yl)acetamide
CID 132406295
(2S)-N-(1-ethyl-4-methylpyrazol-5-yl)-1-methylazepane-2-carboxamide
CID 164639224
2-(3-Amino-4-methylpyrazol-1-yl)-1-(azepan-1-yl)propan-1-one
CID 64040912
2-(3-Amino-4-methylpyrazol-1-yl)-1-(azepan-1-yl)ethanone
CID 64041312
N-(4-cyano-1-methylpyrazol-5-yl)azepane-1-carboxamide
CID 75356223
5-amino-1-[(2S)-2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile
CID 97580503
5-amino-1-[(2R)-2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile
CID 97580504
N-(4-cyano-1-methylpyrazol-5-yl)-2-(dimethylamino)acetamide
CID 108111851
5-Amino-1-propanoylpyrazole-4-carbonitrile
CID 110469964
5-Amino-1-(2-methylpropanoyl)pyrazole-4-carbonitrile
CID 110470306
5-Amino-1-[2-(methylamino)acetyl]pyrazole-4-carbonitrile
CID 110470453
5-Amino-1-(2,2-dimethylpropanoyl)pyrazole-4-carbonitrile
CID 110470748

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile (CID 71991379) is 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile is CC(C(=O)n1ncc(C#N)c1N)N1CCCCCC1.
What is the InChIKey of 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile?
The InChIKey is XLLWEYMXMPUMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-10(17-6-4-2-3-5-7-17)13(19)18-12(15)11(8-14)9-16-18/h9-10H,2-7,15H2,1H3.
What are the key properties of 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile?
5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile has a molecular weight of 261.33 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[2-(azepan-1-yl)propanoyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 71991379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).