5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C21H24F2N4O — CID 98277430

IUPAC5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN3CCC[C@@H](CCc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C21H24F2N4O/c1-14-9-20-24-17(11-21(28)27(20)25-14)13-26-8-2-3-16(12-26)5-4-15-6-7-18(22)19(23)10-15/h6-7,9-11,16,25H,2-5,8,12-13H2,1H3/t16-/m0/s1
InChIKeyVSYWYKUSEKZVRJ-INIZCTEOSA-N
MW386.45 g/mol
LogP3.45
Rot. Bonds5

About 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 98277430) has the molecular formula C21H24F2N4O and a molecular weight of 386.45 g/mol. Its IUPAC name is 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID98277430
Molecular FormulaC21H24F2N4O
Molecular Weight386.45 g/mol
Exact Mass386.19
IUPAC Name5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1cc2nc(CN3CCC[C@@H](CCc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C21H24F2N4O/c1-14-9-20-24-17(11-21(28)27(20)25-14)13-26-8-2-3-16(12-26)5-4-15-6-7-18(22)19(23)10-15/h6-7,9-11,16,25H,2-5,8,12-13H2,1H3/t16-/m0/s1
InChIKeyVSYWYKUSEKZVRJ-INIZCTEOSA-N
XLogP3.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95716602
2-methyl-5-[[(3S)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 96571659
2-methyl-5-[[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 96571660
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
CID 95562692
2-methyl-5-(2-pyrrolidin-3-ylethyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 115054457
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
CID 95415448
2-methyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 91841450
N-[[1-[(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-5-yl)methyl]piperidin-4-yl]methyl]furan-2-carboxamide
CID 131902819
5-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidine-1-carbonyl]-2-methyl-1H-pyrimidin-6-one
CID 95476499
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)propan-1-one
CID 95551455

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 98277430) is 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1cc2nc(CN3CCC[C@@H](CCc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is VSYWYKUSEKZVRJ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24F2N4O/c1-14-9-20-24-17(11-21(28)27(20)25-14)13-26-8-2-3-16(12-26)5-4-15-6-7-18(22)19(23)10-15/h6-7,9-11,16,25H,2-5,8,12-13H2,1H3/t16-/m0/s1.
What are the key properties of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 386.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 98277430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).