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

C16H18FN3O — CID 137203678

IUPAC1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC(c1ccccc1F)CC2(C)C
InChIInChI=1S/C16H18FN3O/c1-10(21)12-9-18-20-15(12)19-14(8-16(20,2)3)11-6-4-5-7-13(11)17/h4-7,9,14,19H,8H2,1-3H3
InChIKeyPYAAGIPKIIMJLX-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.52
Rot. Bonds2

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

1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 137203678) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID137203678
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESCC(=O)c1cnn2c1NC(c1ccccc1F)CC2(C)C
InChIInChI=1S/C16H18FN3O/c1-10(21)12-9-18-20-15(12)19-14(8-16(20,2)3)11-6-4-5-7-13(11)17/h4-7,9,14,19H,8H2,1-3H3
InChIKeyPYAAGIPKIIMJLX-UHFFFAOYSA-N
XLogP3.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone with MolForge

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Related Compounds

N-(1-ethyl-1-(4-methylphenyl)propyl)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo(1,5-a)pyrimidine-3-carboxamide
CID 135464340
5-phenyl-7-(trifluoromethyl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 648708
N-[3-(4-chlorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030602
7,7-Dimethyl-N-{1-methyl-1-[4-(trifluoromethyl)phenyl]ethyl}-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030614
N-[3-(2-fluorophenyl)pentan-3-yl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136030746
N-(1-Adamantyl)-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]-pyrimidine-3-carboxamide
CID 136032587
N-{1-Ethyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059340
7,7-Dimethyl-5-phenyl-N-{1-propyl-1-[4-(trifluoromethyl)phenyl]-butyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059341
N-{1-Butyl-1-[4-(trifluoromethyl)phenyl]pentyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059342
N-{1-Isopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]propyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059343
N-{Dicyclohexyl[4-(trifluoromethyl)phenyl]methyl}-7,7-dimethyl-5-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059345
7,7-dimethyl-5-phenyl-N-(3-phenylpentan-3-yl)-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136059346

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 137203678) is 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is CC(=O)c1cnn2c1NC(c1ccccc1F)CC2(C)C.
What is the InChIKey of 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is PYAAGIPKIIMJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10(21)12-9-18-20-15(12)19-14(8-16(20,2)3)11-6-4-5-7-13(11)17/h4-7,9,14,19H,8H2,1-3H3.
What are the key properties of 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 287.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-fluorophenyl)-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 137203678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).