(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

C22H28N6O2 — CID 70801992

IUPAC(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
SMILESCC1CCCCN1c1nn(CC(C)(C)O)cc1/C=C\C(=O)c1cnn2cccnc12
InChIInChI=1S/C22H28N6O2/c1-16-7-4-5-11-27(16)20-17(14-26(25-20)15-22(2,3)30)8-9-19(29)18-13-24-28-12-6-10-23-21(18)28/h6,8-10,12-14,16,30H,4-5,7,11,15H2,1-3H3/b9-8-
InChIKeyAFNHGEAWEGARSS-HJWRWDBZSA-N
MW408.51 g/mol
LogP2.97
Rot. Bonds6

About (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

(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 (PubChem CID 70801992) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70801992
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC Name(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
SMILESCC1CCCCN1c1nn(CC(C)(C)O)cc1/C=C\C(=O)c1cnn2cccnc12
InChIInChI=1S/C22H28N6O2/c1-16-7-4-5-11-27(16)20-17(14-26(25-20)15-22(2,3)30)8-9-19(29)18-13-24-28-12-6-10-23-21(18)28/h6,8-10,12-14,16,30H,4-5,7,11,15H2,1-3H3/b9-8-
InChIKeyAFNHGEAWEGARSS-HJWRWDBZSA-N
XLogP2.97
TPSA88.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1CCCCN1c1nn(CC(C)(C)O)cc1/C=C\C(=O)c1cnn2cccnc12.
What is the InChIKey of (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?
The InChIKey is AFNHGEAWEGARSS-HJWRWDBZSA-N. The full InChI is InChI=1S/C22H28N6O2/c1-16-7-4-5-11-27(16)20-17(14-26(25-20)15-22(2,3)30)8-9-19(29)18-13-24-28-12-6-10-23-21(18)28/h6,8-10,12-14,16,30H,4-5,7,11,15H2,1-3H3/b9-8-.
What are the key properties of (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?
(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 has a molecular weight of 408.51 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70801992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).