5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

C22H21N5O3 — CID 78793434

IUPAC5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)c1C
InChIInChI=1S/C22H21N5O3/c1-12-7-5-6-8-17(12)27-21-16(9-24-27)22(30)26(11-23-21)10-18(29)20-13(2)19(15(4)28)14(3)25-20/h5-9,11,25H,10H2,1-4H3
InChIKeyHSWCEELOMIFLTN-UHFFFAOYSA-N
MW403.44 g/mol
LogP2.92
Rot. Bonds5

About 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one

5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 78793434) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID78793434
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC Name5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)c1C
InChIInChI=1S/C22H21N5O3/c1-12-7-5-6-8-17(12)27-21-16(9-24-27)22(30)26(11-23-21)10-18(29)20-13(2)19(15(4)28)14(3)25-20/h5-9,11,25H,10H2,1-4H3
InChIKeyHSWCEELOMIFLTN-UHFFFAOYSA-N
XLogP2.92
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one (CID 78793434) is 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is CC(=O)c1c(C)[nH]c(C(=O)Cn2cnc3c(cnn3-c3ccccc3C)c2=O)c1C.
What is the InChIKey of 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is HSWCEELOMIFLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-12-7-5-6-8-17(12)27-21-16(9-24-27)22(30)26(11-23-21)10-18(29)20-13(2)19(15(4)28)14(3)25-20/h5-9,11,25H,10H2,1-4H3.
What are the key properties of 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one?
5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 403.44 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-1-(2-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 78793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).