2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one

C17H23N5O — CID 118739887

IUPAC2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2cnc(-c3cn[nH]c3)cn2)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)16(23)22-6-4-12(5-7-22)14-10-19-15(11-18-14)13-8-20-21-9-13/h8-12H,4-7H2,1-3H3,(H,20,21)
InChIKeyHSJYNVKFKBMREU-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.62
Rot. Bonds2

About 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one (PubChem CID 118739887) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
PubChem CID118739887
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CCC(c2cnc(-c3cn[nH]c3)cn2)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)16(23)22-6-4-12(5-7-22)14-10-19-15(11-18-14)13-8-20-21-9-13/h8-12H,4-7H2,1-3H3,(H,20,21)
InChIKeyHSJYNVKFKBMREU-UHFFFAOYSA-N
XLogP2.62
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one (CID 118739887) is 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CCC(c2cnc(-c3cn[nH]c3)cn2)CC1.
What is the InChIKey of 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
The InChIKey is HSJYNVKFKBMREU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17(2,3)16(23)22-6-4-12(5-7-22)14-10-19-15(11-18-14)13-8-20-21-9-13/h8-12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one has a molecular weight of 313.40 g/mol, XLogP of 2.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[4-[5-(1H-pyrazol-4-yl)pyrazin-2-yl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 118739887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).