[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone

C16H21ClN4O — CID 4986508

IUPAC[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1
InChIInChI=1S/C16H21ClN4O/c1-11-4-3-5-12(2)21(11)16(22)14-8-15-18-9-13(6-7-17)10-20(15)19-14/h8-12H,3-7H2,1-2H3
InChIKeyKGRFGARPBAOETG-UHFFFAOYSA-N
MW320.82 g/mol
LogP2.91
Rot. Bonds3

About [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone

[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (PubChem CID 4986508) has the molecular formula C16H21ClN4O and a molecular weight of 320.82 g/mol. Its IUPAC name is [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
PubChem CID4986508
Molecular FormulaC16H21ClN4O
Molecular Weight320.82 g/mol
Exact Mass320.14
IUPAC Name[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone
SMILESCC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1
InChIInChI=1S/C16H21ClN4O/c1-11-4-3-5-12(2)21(11)16(22)14-8-15-18-9-13(6-7-17)10-20(15)19-14/h8-12H,3-7H2,1-2H3
InChIKeyKGRFGARPBAOETG-UHFFFAOYSA-N
XLogP2.91
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The IUPAC name of [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone (CID 4986508) is [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone.
What is the SMILES notation for [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The canonical SMILES for [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is CC1CCCC(C)N1C(=O)c1cc2ncc(CCCl)cn2n1.
What is the InChIKey of [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
The InChIKey is KGRFGARPBAOETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O/c1-11-4-3-5-12(2)21(11)16(22)14-8-15-18-9-13(6-7-17)10-20(15)19-14/h8-12H,3-7H2,1-2H3.
What are the key properties of [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone?
[6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone has a molecular weight of 320.82 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chloroethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,6-dimethylpiperidin-1-yl)methanone is sourced from PubChem (CID 4986508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).