2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

C13H19N7O — CID 99960184

IUPAC2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CCC[C@H](c3ncn[nH]3)C2)n1
InChIInChI=1S/C13H19N7O/c1-9-5-11(14)20(18-9)7-12(21)19-4-2-3-10(6-19)13-15-8-16-17-13/h5,8,10H,2-4,6-7,14H2,1H3,(H,15,16,17)/t10-/m0/s1
InChIKeyWYRCTZGWQHDXNI-JTQLQIEISA-N
MW289.34 g/mol
LogP0.30
Rot. Bonds3

About 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone

2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (PubChem CID 99960184) has the molecular formula C13H19N7O and a molecular weight of 289.34 g/mol. Its IUPAC name is 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
PubChem CID99960184
Molecular FormulaC13H19N7O
Molecular Weight289.34 g/mol
Exact Mass289.17
IUPAC Name2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone
SMILESCc1cc(N)n(CC(=O)N2CCC[C@H](c3ncn[nH]3)C2)n1
InChIInChI=1S/C13H19N7O/c1-9-5-11(14)20(18-9)7-12(21)19-4-2-3-10(6-19)13-15-8-16-17-13/h5,8,10H,2-4,6-7,14H2,1H3,(H,15,16,17)/t10-/m0/s1
InChIKeyWYRCTZGWQHDXNI-JTQLQIEISA-N
XLogP0.30
TPSA105.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone (CID 99960184) is 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is Cc1cc(N)n(CC(=O)N2CCC[C@H](c3ncn[nH]3)C2)n1.
What is the InChIKey of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
The InChIKey is WYRCTZGWQHDXNI-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N7O/c1-9-5-11(14)20(18-9)7-12(21)19-4-2-3-10(6-19)13-15-8-16-17-13/h5,8,10H,2-4,6-7,14H2,1H3,(H,15,16,17)/t10-/m0/s1.
What are the key properties of 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone?
2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone has a molecular weight of 289.34 g/mol, XLogP of 0.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-3-methylpyrazol-1-yl)-1-[(3S)-3-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 99960184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).