1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C17H20FN3O — CID 137203682

IUPAC1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1F)CC2(C)C
InChIInChI=1S/C17H20FN3O/c1-10-15(11(2)22)16-19-14(9-17(3,4)21(16)20-10)12-7-5-6-8-13(12)18/h5-8,14,19H,9H2,1-4H3/t14-/m1/s1
InChIKeyCLQMTHNQEVAQDA-CQSZACIVSA-N
MW301.37 g/mol
LogP3.83
Rot. Bonds2

About 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone

1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 137203682) has the molecular formula C17H20FN3O and a molecular weight of 301.37 g/mol. Its IUPAC name is 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID137203682
Molecular FormulaC17H20FN3O
Molecular Weight301.37 g/mol
Exact Mass301.16
IUPAC Name1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1F)CC2(C)C
InChIInChI=1S/C17H20FN3O/c1-10-15(11(2)22)16-19-14(9-17(3,4)21(16)20-10)12-7-5-6-8-13(12)18/h5-8,14,19H,9H2,1-4H3/t14-/m1/s1
InChIKeyCLQMTHNQEVAQDA-CQSZACIVSA-N
XLogP3.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,2,2-trifluoroethyl)-1-{(1S)-1-[4-(trifluoromethyl)phenyl]ethyl}-1H-pyrazolo[3,4-d]pyrimidine-4,6(5H,7H)-dione
CID 135567410
2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136030615
(5S)-2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136141564
(5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136188837
(5R)-N-[3-(4-acetylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136188838
(5R)-2,7,7-trimethyl-N-[3-(4-methylphenyl)pentan-3-yl]-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136192901
2-(4-Fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983741
3,6-dimethyl-1-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-5H-pyrazolo[3,4-d]pyrimidin-4-one
CID 137106566
2-(4-Fluoro-3-methylphenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136983765
N-butyl-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 659612
(5R)-2,7,7-trimethyl-5-phenyl-N-[3-(4-propan-2-ylphenyl)pentan-3-yl]-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136030691
(5R)-2,7,7-trimethyl-5-phenyl-N-(3-phenylpentan-3-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide;hydrochloride
CID 136030702

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 137203682) is 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1c(C)nn2c1N[C@@H](c1ccccc1F)CC2(C)C.
What is the InChIKey of 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is CLQMTHNQEVAQDA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20FN3O/c1-10-15(11(2)22)16-19-14(9-17(3,4)21(16)20-10)12-7-5-6-8-13(12)18/h5-8,14,19H,9H2,1-4H3/t14-/m1/s1.
What are the key properties of 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 301.37 g/mol, XLogP of 3.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-(2-fluorophenyl)-2,7,7-trimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 137203682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).