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

C25H34N6O2 — CID 123379497

IUPAC2-[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
SMILESC=CCC1CCCN(c2nn(CC(C)(C)O)cc2C(CC)C(=O)c2cnn3cccnc23)C1
InChIInChI=1S/C25H34N6O2/c1-5-9-18-10-7-12-29(15-18)24-21(16-30(28-24)17-25(3,4)33)19(6-2)22(32)20-14-27-31-13-8-11-26-23(20)31/h5,8,11,13-14,16,18-19,33H,1,6-7,9-10,12,15,17H2,2-4H3
InChIKeyAXMFNPVHTFDZFT-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.87
Rot. Bonds9

About 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

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 (PubChem CID 123379497) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID123379497
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name2-[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
SMILESC=CCC1CCCN(c2nn(CC(C)(C)O)cc2C(CC)C(=O)c2cnn3cccnc23)C1
InChIInChI=1S/C25H34N6O2/c1-5-9-18-10-7-12-29(15-18)24-21(16-30(28-24)17-25(3,4)33)19(6-2)22(32)20-14-27-31-13-8-11-26-23(20)31/h5,8,11,13-14,16,18-19,33H,1,6-7,9-10,12,15,17H2,2-4H3
InChIKeyAXMFNPVHTFDZFT-UHFFFAOYSA-N
XLogP3.87
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[4-(1-Methylpyrazol-4-yl)piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 127339721
(Z)-3-[3-(3,3-difluoropiperidin-1-yl)-1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylprop-2-en-1-one
CID 70801970
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-[3-(Difluoromethyl)-1-(4-propan-2-ylcyclohexyl)pyrazol-4-yl]-1-[5-(4-hydroxy-4-methylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 162245112
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-(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
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
2-[5-(3-hydroxypiperidin-1-yl)-1H-pyrazol-4-yl]-1-pyrazolo[1,5-a]pyrimidin-3-ylbutan-1-one
CID 123691399

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCC1CCCN(c2nn(CC(C)(C)O)cc2C(CC)C(=O)c2cnn3cccnc23)C1.
What is the InChIKey of 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?
The InChIKey is AXMFNPVHTFDZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-5-9-18-10-7-12-29(15-18)24-21(16-30(28-24)17-25(3,4)33)19(6-2)22(32)20-14-27-31-13-8-11-26-23(20)31/h5,8,11,13-14,16,18-19,33H,1,6-7,9-10,12,15,17H2,2-4H3.
What are the key properties of 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?
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 has a molecular weight of 450.59 g/mol, XLogP of 3.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123379497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).