1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one

C22H31N5O — CID 158996612

IUPAC1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one
SMILESCC1(C)CC(c2ccccn2)Nc2c(C(=O)CCCN3CCCCC3)cnn21
InChIInChI=1S/C22H31N5O/c1-22(2)15-19(18-9-4-5-11-23-18)25-21-17(16-24-27(21)22)20(28)10-8-14-26-12-6-3-7-13-26/h4-5,9,11,16,19,25H,3,6-8,10,12-15H2,1-2H3
InChIKeyJQUVUHCGLPKFOH-UHFFFAOYSA-N
MW381.52 g/mol
LogP4.02
Rot. Bonds6

About 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one

1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one (PubChem CID 158996612) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one.

Molecular Properties

Compound Name1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one
PubChem CID158996612
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one
SMILESCC1(C)CC(c2ccccn2)Nc2c(C(=O)CCCN3CCCCC3)cnn21
InChIInChI=1S/C22H31N5O/c1-22(2)15-19(18-9-4-5-11-23-18)25-21-17(16-24-27(21)22)20(28)10-8-14-26-12-6-3-7-13-26/h4-5,9,11,16,19,25H,3,6-8,10,12-15H2,1-2H3
InChIKeyJQUVUHCGLPKFOH-UHFFFAOYSA-N
XLogP4.02
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one?
The IUPAC name of 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one (CID 158996612) is 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one.
What is the SMILES notation for 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one?
The canonical SMILES for 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one is CC1(C)CC(c2ccccn2)Nc2c(C(=O)CCCN3CCCCC3)cnn21.
What is the InChIKey of 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one?
The InChIKey is JQUVUHCGLPKFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-22(2)15-19(18-9-4-5-11-23-18)25-21-17(16-24-27(21)22)20(28)10-8-14-26-12-6-3-7-13-26/h4-5,9,11,16,19,25H,3,6-8,10,12-15H2,1-2H3.
What are the key properties of 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one?
1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one has a molecular weight of 381.52 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one is sourced from PubChem (CID 158996612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).