3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C24H21N5O3 — CID 137097187

IUPAC3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-17(14-28)29-23-21(24(31)26-15-25-23)22(27-29)16-8-10-19(11-9-16)32-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H,25,26,31)
InChIKeyXKJZTUBRQBRPCL-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.54
Rot. Bonds5

About 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 137097187) has the molecular formula C24H21N5O3 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID137097187
Molecular FormulaC24H21N5O3
Molecular Weight427.46 g/mol
Exact Mass427.16
IUPAC Name3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESC=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1
InChIInChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-17(14-28)29-23-21(24(31)26-15-25-23)22(27-29)16-8-10-19(11-9-16)32-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H,25,26,31)
InChIKeyXKJZTUBRQBRPCL-UHFFFAOYSA-N
XLogP3.54
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
4-amino-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-6H-pyrazolo[4,5-d]pyridazin-7-one
CID 118649285
[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-ethenylsulfonylmethanone
CID 78318121
4-amino-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]but-2-en-1-one
CID 123163278
ethane;1-[3-[3-(4-phenoxyphenyl)pyrazolo[4,3-c]pyridin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 158391372
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130
4-amino-6-methyl-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[4,5-d]pyridazin-7-one
CID 162661772
1-[(3R)-3-[4-amino-3-(4-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]phenol;3-(4-methylphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 157454433
1-[(3S)-3-[4-amino-3-[4-(2,3,4,5,6-pentadeuteriophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 169442354
(E)-1-[3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]-4-(cyclopropylamino)but-2-en-1-one
CID 71208832
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720

Frequently Asked Questions

What is the IUPAC name of 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 137097187) is 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is C=CC(=O)N1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cnc32)C1.
What is the InChIKey of 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is XKJZTUBRQBRPCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O3/c1-2-20(30)28-13-12-17(14-28)29-23-21(24(31)26-15-25-23)22(27-29)16-8-10-19(11-9-16)32-18-6-4-3-5-7-18/h2-11,15,17H,1,12-14H2,(H,25,26,31).
What are the key properties of 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 427.46 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 137097187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).