[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate

C27H25FN4O4 — CID 59654210

IUPAC[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1
InChIInChI=1S/C27H25FN4O4/c1-27(2,3)25(34)35-20-15-31-23(21-13-14-29-26(30-21)36-19-7-5-4-6-8-19)22(24(33)32(31)16-20)17-9-11-18(28)12-10-17/h4-14,20H,15-16H2,1-3H3
InChIKeyFFQXMDILNULWKJ-UHFFFAOYSA-N
MW488.52 g/mol
LogP4.68
Rot. Bonds5

About [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate

[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate (PubChem CID 59654210) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
PubChem CID59654210
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1
InChIInChI=1S/C27H25FN4O4/c1-27(2,3)25(34)35-20-15-31-23(21-13-14-29-26(30-21)36-19-7-5-4-6-8-19)22(24(33)32(31)16-20)17-9-11-18(28)12-10-17/h4-14,20H,15-16H2,1-3H3
InChIKeyFFQXMDILNULWKJ-UHFFFAOYSA-N
XLogP4.68
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate (CID 59654210) is [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1Cn2c(-c3ccnc(Oc4ccccc4)n3)c(-c3ccc(F)cc3)c(=O)n2C1.
What is the InChIKey of [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?
The InChIKey is FFQXMDILNULWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-27(2,3)25(34)35-20-15-31-23(21-13-14-29-26(30-21)36-19-7-5-4-6-8-19)22(24(33)32(31)16-20)17-9-11-18(28)12-10-17/h4-14,20H,15-16H2,1-3H3.
What are the key properties of [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate?
[6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate has a molecular weight of 488.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-fluorophenyl)-5-oxo-7-(2-phenoxypyrimidin-4-yl)-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 59654210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).