2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one

C19H27N5O — CID 110102393

IUPAC2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1cc(-c2cnc(CC3CCCN(C(=O)C(C)(C)C)C3)cn2)cn1
InChIInChI=1S/C19H27N5O/c1-19(2,3)18(25)24-7-5-6-14(12-24)8-16-10-21-17(11-20-16)15-9-22-23(4)13-15/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyBKSBAKOQTZURRG-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.70
Rot. Bonds3

About 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one (PubChem CID 110102393) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
PubChem CID110102393
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC Name2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one
SMILESCn1cc(-c2cnc(CC3CCCN(C(=O)C(C)(C)C)C3)cn2)cn1
InChIInChI=1S/C19H27N5O/c1-19(2,3)18(25)24-7-5-6-14(12-24)8-16-10-21-17(11-20-16)15-9-22-23(4)13-15/h9-11,13-14H,5-8,12H2,1-4H3
InChIKeyBKSBAKOQTZURRG-UHFFFAOYSA-N
XLogP2.70
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one (CID 110102393) is 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one is Cn1cc(-c2cnc(CC3CCCN(C(=O)C(C)(C)C)C3)cn2)cn1.
What is the InChIKey of 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
The InChIKey is BKSBAKOQTZURRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O/c1-19(2,3)18(25)24-7-5-6-14(12-24)8-16-10-21-17(11-20-16)15-9-22-23(4)13-15/h9-11,13-14H,5-8,12H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methyl]piperidin-1-yl]propan-1-one is sourced from PubChem (CID 110102393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).