3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H26FN5O2 — CID 95791742

IUPAC3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]cc(C(=O)N3CCN(Cc4ccccc4F)C[C@@H]3C(C)C)c2n1
InChIInChI=1S/C22H26FN5O2/c1-14(2)19-13-26(12-16-6-4-5-7-18(16)23)8-9-27(19)22(30)17-11-24-28-20(29)10-15(3)25-21(17)28/h4-7,10-11,14,19,24H,8-9,12-13H2,1-3H3/t19-/m1/s1
InChIKeyGMZVHAWJBANXEV-LJQANCHMSA-N
MW411.48 g/mol
LogP2.45
Rot. Bonds4

About 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 95791742) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID95791742
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC Name3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc(=O)n2[nH]cc(C(=O)N3CCN(Cc4ccccc4F)C[C@@H]3C(C)C)c2n1
InChIInChI=1S/C22H26FN5O2/c1-14(2)19-13-26(12-16-6-4-5-7-18(16)23)8-9-27(19)22(30)17-11-24-28-20(29)10-15(3)25-21(17)28/h4-7,10-11,14,19,24H,8-9,12-13H2,1-3H3/t19-/m1/s1
InChIKeyGMZVHAWJBANXEV-LJQANCHMSA-N
XLogP2.45
TPSA73.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 95791742) is 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc(=O)n2[nH]cc(C(=O)N3CCN(Cc4ccccc4F)C[C@@H]3C(C)C)c2n1.
What is the InChIKey of 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is GMZVHAWJBANXEV-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26FN5O2/c1-14(2)19-13-26(12-16-6-4-5-7-18(16)23)8-9-27(19)22(30)17-11-24-28-20(29)10-15(3)25-21(17)28/h4-7,10-11,14,19,24H,8-9,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 411.48 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-4-[(2-fluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]-5-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 95791742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).