5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

C20H18FN5O2 — CID 17470059

IUPAC5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2/c1-12-7-16(13(2)26(12)15-6-4-5-14(21)8-15)18(27)10-25-11-22-19-17(20(25)28)9-23-24(19)3/h4-9,11H,10H2,1-3H3
InChIKeyZEOLREIGDGMKFZ-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.56
Rot. Bonds4

About 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one

5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 17470059) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
PubChem CID17470059
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC Name5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one
SMILESCc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1-c1cccc(F)c1
InChIInChI=1S/C20H18FN5O2/c1-12-7-16(13(2)26(12)15-6-4-5-14(21)8-15)18(27)10-25-11-22-19-17(20(25)28)9-23-24(19)3/h4-9,11H,10H2,1-3H3
InChIKeyZEOLREIGDGMKFZ-UHFFFAOYSA-N
XLogP2.56
TPSA74.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one (CID 17470059) is 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is Cc1cc(C(=O)Cn2cnc3c(cnn3C)c2=O)c(C)n1-c1cccc(F)c1.
What is the InChIKey of 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is ZEOLREIGDGMKFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c1-12-7-16(13(2)26(12)15-6-4-5-14(21)8-15)18(27)10-25-11-22-19-17(20(25)28)9-23-24(19)3/h4-9,11H,10H2,1-3H3.
What are the key properties of 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one?
5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 379.40 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1-methylpyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 17470059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).