2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone

C18H21F3N8O — CID 142843203

IUPAC2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone
SMILESCCc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)c1C
InChIInChI=1S/C18H21F3N8O/c1-3-12-11(2)29(26-15(12)18(19,20)21)8-13(30)27-4-6-28(7-5-27)17-14-16(23-9-22-14)24-10-25-17/h9-10H,3-8H2,1-2H3,(H,22,23,24,25)
InChIKeyHDWSOLCPBUDOBE-UHFFFAOYSA-N
MW422.42 g/mol
LogP1.79
Rot. Bonds4

About 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone

2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone (PubChem CID 142843203) has the molecular formula C18H21F3N8O and a molecular weight of 422.42 g/mol. Its IUPAC name is 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone
PubChem CID142843203
Molecular FormulaC18H21F3N8O
Molecular Weight422.42 g/mol
Exact Mass422.18
IUPAC Name2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone
SMILESCCc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)c1C
InChIInChI=1S/C18H21F3N8O/c1-3-12-11(2)29(26-15(12)18(19,20)21)8-13(30)27-4-6-28(7-5-27)17-14-16(23-9-22-14)24-10-25-17/h9-10H,3-8H2,1-2H3,(H,22,23,24,25)
InChIKeyHDWSOLCPBUDOBE-UHFFFAOYSA-N
XLogP1.79
TPSA95.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone (CID 142843203) is 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone is CCc1c(C(F)(F)F)nn(CC(=O)N2CCN(c3ncnc4nc[nH]c34)CC2)c1C.
What is the InChIKey of 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone?
The InChIKey is HDWSOLCPBUDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N8O/c1-3-12-11(2)29(26-15(12)18(19,20)21)8-13(30)27-4-6-28(7-5-27)17-14-16(23-9-22-14)24-10-25-17/h9-10H,3-8H2,1-2H3,(H,22,23,24,25).
What are the key properties of 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone?
2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone has a molecular weight of 422.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(7H-purin-6-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 142843203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).