2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one

C22H24FN5O3 — CID 58476802

IUPAC2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
SMILESCC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1
InChIInChI=1S/C22H24FN5O3/c1-22(2)21-25-18(17(29)8-5-14-3-6-15(23)7-4-14)19(30)20(31)28(21)12-11-27(22)13-16-9-10-24-26-16/h3-4,6-7,9-10,30H,5,8,11-13H2,1-2H3,(H,24,26)
InChIKeyTWUHJKUXMXVEEG-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.38
Rot. Bonds6

About 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one

2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one (PubChem CID 58476802) has the molecular formula C22H24FN5O3 and a molecular weight of 425.46 g/mol. Its IUPAC name is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
PubChem CID58476802
Molecular FormulaC22H24FN5O3
Molecular Weight425.46 g/mol
Exact Mass425.19
IUPAC Name2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one
SMILESCC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1
InChIInChI=1S/C22H24FN5O3/c1-22(2)21-25-18(17(29)8-5-14-3-6-15(23)7-4-14)19(30)20(31)28(21)12-11-27(22)13-16-9-10-24-26-16/h3-4,6-7,9-10,30H,5,8,11-13H2,1-2H3,(H,24,26)
InChIKeyTWUHJKUXMXVEEG-UHFFFAOYSA-N
XLogP2.38
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one (CID 58476802) is 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one is CC1(C)c2nc(C(=O)CCc3ccc(F)cc3)c(O)c(=O)n2CCN1Cc1ccn[nH]1.
What is the InChIKey of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
The InChIKey is TWUHJKUXMXVEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN5O3/c1-22(2)21-25-18(17(29)8-5-14-3-6-15(23)7-4-14)19(30)20(31)28(21)12-11-27(22)13-16-9-10-24-26-16/h3-4,6-7,9-10,30H,5,8,11-13H2,1-2H3,(H,24,26).
What are the key properties of 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one?
2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one has a molecular weight of 425.46 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluorophenyl)propanoyl]-3-hydroxy-9,9-dimethyl-8-(1H-pyrazol-5-ylmethyl)-6,7-dihydropyrazino[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 58476802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).