[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate

C23H23N5O3S — CID 140938507

IUPAC[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2C)cs1
InChIInChI=1S/C23H23N5O3S/c1-13-5-3-4-6-16(13)17-12-32-23(25-17)20-21-26-19(30)11-18(15-7-9-24-10-8-15)28(21)27-22(20)31-14(2)29/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,26,30)
InChIKeyYBUUPJYEJKTNFI-UHFFFAOYSA-N
MW449.54 g/mol
LogP3.51
Rot. Bonds4

About [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate

[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate (PubChem CID 140938507) has the molecular formula C23H23N5O3S and a molecular weight of 449.54 g/mol. Its IUPAC name is [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate.

Molecular Properties

Compound Name[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate
PubChem CID140938507
Molecular FormulaC23H23N5O3S
Molecular Weight449.54 g/mol
Exact Mass449.15
IUPAC Name[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate
SMILESCC(=O)Oc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2C)cs1
InChIInChI=1S/C23H23N5O3S/c1-13-5-3-4-6-16(13)17-12-32-23(25-17)20-21-26-19(30)11-18(15-7-9-24-10-8-15)28(21)27-22(20)31-14(2)29/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,26,30)
InChIKeyYBUUPJYEJKTNFI-UHFFFAOYSA-N
XLogP3.51
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate?
The IUPAC name of [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate (CID 140938507) is [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate.
What is the SMILES notation for [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate?
The canonical SMILES for [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate is CC(=O)Oc1nn2c(C3CCNCC3)cc(=O)[nH]c2c1-c1nc(-c2ccccc2C)cs1.
What is the InChIKey of [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate?
The InChIKey is YBUUPJYEJKTNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S/c1-13-5-3-4-6-16(13)17-12-32-23(25-17)20-21-26-19(30)11-18(15-7-9-24-10-8-15)28(21)27-22(20)31-14(2)29/h3-6,11-12,15,24H,7-10H2,1-2H3,(H,26,30).
What are the key properties of [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate?
[3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate has a molecular weight of 449.54 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(2-methylphenyl)-1,3-thiazol-2-yl]-5-oxo-7-piperidin-4-yl-4H-pyrazolo[1,5-a]pyrimidin-2-yl] acetate is sourced from PubChem (CID 140938507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).