2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

C21H24FN5O2 — CID 11269502

IUPAC2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1
InChIInChI=1S/C21H24FN5O2/c1-14(13-29-2)24-21-23-10-9-17(25-21)19-18(15-5-7-16(22)8-6-15)20(28)27-12-4-3-11-26(19)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyITOPOIHCBBHSIR-AWEZNQCLSA-N
MW397.45 g/mol
LogP3.15
Rot. Bonds6

About 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one

2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (PubChem CID 11269502) has the molecular formula C21H24FN5O2 and a molecular weight of 397.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
PubChem CID11269502
Molecular FormulaC21H24FN5O2
Molecular Weight397.45 g/mol
Exact Mass397.19
IUPAC Name2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one
SMILESCOC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1
InChIInChI=1S/C21H24FN5O2/c1-14(13-29-2)24-21-23-10-9-17(25-21)19-18(15-5-7-16(22)8-6-15)20(28)27-12-4-3-11-26(19)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1
InChIKeyITOPOIHCBBHSIR-AWEZNQCLSA-N
XLogP3.15
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The IUPAC name of 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one (CID 11269502) is 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The canonical SMILES for 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is COC[C@H](C)Nc1nccc(-c2c(-c3ccc(F)cc3)c(=O)n3n2CCCC3)n1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
The InChIKey is ITOPOIHCBBHSIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24FN5O2/c1-14(13-29-2)24-21-23-10-9-17(25-21)19-18(15-5-7-16(22)8-6-15)20(28)27-12-4-3-11-26(19)27/h5-10,14H,3-4,11-13H2,1-2H3,(H,23,24,25)/t14-/m0/s1.
What are the key properties of 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one?
2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one has a molecular weight of 397.45 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-5,6,7,8-tetrahydropyrazolo[1,2-a]pyridazin-3-one is sourced from PubChem (CID 11269502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).