1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile

C21H25N7O2 — CID 70801973

IUPAC1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile
SMILESCC(C)(O)Cn1cc(CC(=O)c2cnn3cccnc23)c(N2CCCC(C#N)C2)n1
InChIInChI=1S/C21H25N7O2/c1-21(2,30)14-27-13-16(19(25-27)26-7-3-5-15(10-22)12-26)9-18(29)17-11-24-28-8-4-6-23-20(17)28/h4,6,8,11,13,15,30H,3,5,7,9,12,14H2,1-2H3
InChIKeyAEUHIFDQGAXWRW-UHFFFAOYSA-N
MW407.48 g/mol
LogP1.86
Rot. Bonds6

About 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile

1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile (PubChem CID 70801973) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile
PubChem CID70801973
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile
SMILESCC(C)(O)Cn1cc(CC(=O)c2cnn3cccnc23)c(N2CCCC(C#N)C2)n1
InChIInChI=1S/C21H25N7O2/c1-21(2,30)14-27-13-16(19(25-27)26-7-3-5-15(10-22)12-26)9-18(29)17-11-24-28-8-4-6-23-20(17)28/h4,6,8,11,13,15,30H,3,5,7,9,12,14H2,1-2H3
InChIKeyAEUHIFDQGAXWRW-UHFFFAOYSA-N
XLogP1.86
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile (CID 70801973) is 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile is CC(C)(O)Cn1cc(CC(=O)c2cnn3cccnc23)c(N2CCCC(C#N)C2)n1.
What is the InChIKey of 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile?
The InChIKey is AEUHIFDQGAXWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-21(2,30)14-27-13-16(19(25-27)26-7-3-5-15(10-22)12-26)9-18(29)17-11-24-28-8-4-6-23-20(17)28/h4,6,8,11,13,15,30H,3,5,7,9,12,14H2,1-2H3.
What are the key properties of 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile?
1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile has a molecular weight of 407.48 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-hydroxy-2-methylpropyl)-4-(2-oxo-2-pyrazolo[1,5-a]pyrimidin-3-ylethyl)pyrazol-3-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 70801973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).