2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol

C18H21ClN4O2 — CID 46299423

IUPAC2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol
SMILESCc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1
InChIInChI=1S/C18H21ClN4O2/c1-12-11-16(20-7-9-25-10-8-24)23-18(21-12)13(2)17(22-23)14-3-5-15(19)6-4-14/h3-6,11,20,24H,7-10H2,1-2H3
InChIKeyPFOBXYIFAMBJAC-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.09
Rot. Bonds7

About 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol

2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol (PubChem CID 46299423) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol.

Molecular Properties

Compound Name2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol
PubChem CID46299423
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol
SMILESCc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1
InChIInChI=1S/C18H21ClN4O2/c1-12-11-16(20-7-9-25-10-8-24)23-18(21-12)13(2)17(22-23)14-3-5-15(19)6-4-14/h3-6,11,20,24H,7-10H2,1-2H3
InChIKeyPFOBXYIFAMBJAC-UHFFFAOYSA-N
XLogP3.09
TPSA71.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol?
The IUPAC name of 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol (CID 46299423) is 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol.
What is the SMILES notation for 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol?
The canonical SMILES for 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol is Cc1cc(NCCOCCO)n2nc(-c3ccc(Cl)cc3)c(C)c2n1.
What is the InChIKey of 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol?
The InChIKey is PFOBXYIFAMBJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-11-16(20-7-9-25-10-8-24)23-18(21-12)13(2)17(22-23)14-3-5-15(19)6-4-14/h3-6,11,20,24H,7-10H2,1-2H3.
What are the key properties of 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol?
2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol has a molecular weight of 360.85 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(4-chlorophenyl)-3,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]ethanol is sourced from PubChem (CID 46299423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).