[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

C17H22N8O — CID 70705424

IUPAC[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCc1cc(N2CCN(C(=O)c3ncn[nH]3)CC2)n2nc(C)c(C)c2n1
InChIInChI=1S/C17H22N8O/c1-4-13-9-14(25-16(20-13)11(2)12(3)22-25)23-5-7-24(8-6-23)17(26)15-18-10-19-21-15/h9-10H,4-8H2,1-3H3,(H,18,19,21)
InChIKeyOWVKBGUAFKBDRY-UHFFFAOYSA-N
MW354.42 g/mol
LogP0.99
Rot. Bonds3

About [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone

[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 70705424) has the molecular formula C17H22N8O and a molecular weight of 354.42 g/mol. Its IUPAC name is [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID70705424
Molecular FormulaC17H22N8O
Molecular Weight354.42 g/mol
Exact Mass354.19
IUPAC Name[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
SMILESCCc1cc(N2CCN(C(=O)c3ncn[nH]3)CC2)n2nc(C)c(C)c2n1
InChIInChI=1S/C17H22N8O/c1-4-13-9-14(25-16(20-13)11(2)12(3)22-25)23-5-7-24(8-6-23)17(26)15-18-10-19-21-15/h9-10H,4-8H2,1-3H3,(H,18,19,21)
InChIKeyOWVKBGUAFKBDRY-UHFFFAOYSA-N
XLogP0.99
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone (CID 70705424) is [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is CCc1cc(N2CCN(C(=O)c3ncn[nH]3)CC2)n2nc(C)c(C)c2n1.
What is the InChIKey of [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is OWVKBGUAFKBDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N8O/c1-4-13-9-14(25-16(20-13)11(2)12(3)22-25)23-5-7-24(8-6-23)17(26)15-18-10-19-21-15/h9-10H,4-8H2,1-3H3,(H,18,19,21).
What are the key properties of [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone?
[4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 354.42 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 70705424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).