1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride

C21H21ClFN7O — CID 168885086

IUPAC1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(-c2cn3nccc3c(-c3ccc(CN4CCNCC4=O)c(F)c3)n2)cn1
InChIInChI=1S/C21H20FN7O.ClH/c1-27-11-16(9-25-27)18-13-29-19(4-5-24-29)21(26-18)14-2-3-15(17(22)8-14)12-28-7-6-23-10-20(28)30;/h2-5,8-9,11,13,23H,6-7,10,12H2,1H3;1H
InChIKeyFTHSGYDSCLIYKL-UHFFFAOYSA-N
MW441.90 g/mol
LogP2.29
Rot. Bonds4

About 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride

1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride (PubChem CID 168885086) has the molecular formula C21H21ClFN7O and a molecular weight of 441.90 g/mol. Its IUPAC name is 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride
PubChem CID168885086
Molecular FormulaC21H21ClFN7O
Molecular Weight441.90 g/mol
Exact Mass441.15
IUPAC Name1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride
SMILESCl.Cn1cc(-c2cn3nccc3c(-c3ccc(CN4CCNCC4=O)c(F)c3)n2)cn1
InChIInChI=1S/C21H20FN7O.ClH/c1-27-11-16(9-25-27)18-13-29-19(4-5-24-29)21(26-18)14-2-3-15(17(22)8-14)12-28-7-6-23-10-20(28)30;/h2-5,8-9,11,13,23H,6-7,10,12H2,1H3;1H
InChIKeyFTHSGYDSCLIYKL-UHFFFAOYSA-N
XLogP2.29
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.90
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride (CID 168885086) is 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride is Cl.Cn1cc(-c2cn3nccc3c(-c3ccc(CN4CCNCC4=O)c(F)c3)n2)cn1.
What is the InChIKey of 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride?
The InChIKey is FTHSGYDSCLIYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O.ClH/c1-27-11-16(9-25-27)18-13-29-19(4-5-24-29)21(26-18)14-2-3-15(17(22)8-14)12-28-7-6-23-10-20(28)30;/h2-5,8-9,11,13,23H,6-7,10,12H2,1H3;1H.
What are the key properties of 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride?
1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride has a molecular weight of 441.90 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrazin-4-yl]phenyl]methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 168885086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).