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

C23H29N7O2 — CID 123479497

IUPAC1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(C#N)C1
InChIInChI=1S/C23H29N7O2/c1-4-17(20(31)18-12-26-30-10-6-8-25-21(18)30)19-14-29(15-23(2,3)32)27-22(19)28-9-5-7-16(11-24)13-28/h6,8,10,12,14,16-17,32H,4-5,7,9,13,15H2,1-3H3
InChIKeyMCMBLMFVIMAFQK-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.81
Rot. Bonds7

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

1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile (PubChem CID 123479497) has the molecular formula C23H29N7O2 and a molecular weight of 435.53 g/mol. Its IUPAC name is 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile
PubChem CID123479497
Molecular FormulaC23H29N7O2
Molecular Weight435.53 g/mol
Exact Mass435.24
IUPAC Name1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile
SMILESCCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(C#N)C1
InChIInChI=1S/C23H29N7O2/c1-4-17(20(31)18-12-26-30-10-6-8-25-21(18)30)19-14-29(15-23(2,3)32)27-22(19)28-9-5-7-16(11-24)13-28/h6,8,10,12,14,16-17,32H,4-5,7,9,13,15H2,1-3H3
InChIKeyMCMBLMFVIMAFQK-UHFFFAOYSA-N
XLogP2.81
TPSA112.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Related Compounds

[4-(1-Methylpyrazol-4-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 127339721
2-[3-(3,3-Difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123672887
2-[1-(2-Hydroxy-2-methylpropyl)-3-(2-methylpyrrolidin-1-yl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 70801962
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
2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylethanone
CID 70801978
(Z)-3-[1-(2-hydroxy-2-methylpropyl)-3-(2-methylpiperidin-1-yl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one
CID 70801992
2-[1-(2-Hydroxy-2-methylpropyl)-3-(3-prop-2-enylpiperidin-1-yl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123379497
2-[1-(2-Hydroxy-2-methylpropyl)-3-(2-methylpiperidin-1-yl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123412961
2-[5-(2-methylpiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123477170
2-[5-(3-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123691399
2-[5-(4-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123789557
1-[5-[Methyl(pentyl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]butan-1-one
CID 134386221

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile?
The IUPAC name of 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile (CID 123479497) is 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile.
What is the SMILES notation for 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile?
The canonical SMILES for 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile is CCC(C(=O)c1cnn2cccnc12)c1cn(CC(C)(C)O)nc1N1CCCC(C#N)C1.
What is the InChIKey of 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile?
The InChIKey is MCMBLMFVIMAFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N7O2/c1-4-17(20(31)18-12-26-30-10-6-8-25-21(18)30)19-14-29(15-23(2,3)32)27-22(19)28-9-5-7-16(11-24)13-28/h6,8,10,12,14,16-17,32H,4-5,7,9,13,15H2,1-3H3.
What are the key properties of 1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile?
1-[1-(2-hydroxy-2-methylpropyl)-4-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile has a molecular weight of 435.53 g/mol, XLogP of 2.81, 7 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-(1-oxo-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-2-yl)pyrazol-3-yl]piperidine-3-carbonitrile is sourced from PubChem (CID 123479497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).