2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

C30H31F2N3O — CID 159166129

IUPAC2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cnn2c1NC(c1cccc(F)c1F)CC2c1ccccc1
InChIInChI=1S/C30H31F2N3O/c31-24-8-4-7-22(28(24)32)25-12-26(21-5-2-1-3-6-21)35-29(34-25)23(17-33-35)27(36)16-30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,17-20,25-26,34H,9-16H2
InChIKeyKLCBHMKZBIDMFR-UHFFFAOYSA-N
MW487.59 g/mol
LogP7.10
Rot. Bonds5

About 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone

2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (PubChem CID 159166129) has the molecular formula C30H31F2N3O and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
PubChem CID159166129
Molecular FormulaC30H31F2N3O
Molecular Weight487.59 g/mol
Exact Mass487.24
IUPAC Name2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cnn2c1NC(c1cccc(F)c1F)CC2c1ccccc1
InChIInChI=1S/C30H31F2N3O/c31-24-8-4-7-22(28(24)32)25-12-26(21-5-2-1-3-6-21)35-29(34-25)23(17-33-35)27(36)16-30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,17-20,25-26,34H,9-16H2
InChIKeyKLCBHMKZBIDMFR-UHFFFAOYSA-N
XLogP7.10
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-adamantyl)-1-[(5S,7R)-5-(2-hydroxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161366694
2-(1-adamantyl)-1-[5-(4-chlorophenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 147835191
2-(1-adamantyl)-1-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 161410231
1-[2-oxo-2-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethyl]cyclohexane-1-carboxylic acid
CID 148507986
(5S,7S)-N-(1-adamantylmethyl)-5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135897108
1-[(5S,7R)-5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 159265968
7-(2-fluorophenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136839494
2-(1-adamantyl)-N-(2,6-difluorophenyl)acetamide
CID 2741131
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-[1-(2-hydroxyethyl)cyclohexyl]ethanone
CID 146832105
2-(1-adamantyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114963576
3-methyl-1-[5-phenyl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 148932791
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The IUPAC name of 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone (CID 159166129) is 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)c1cnn2c1NC(c1cccc(F)c1F)CC2c1ccccc1.
What is the InChIKey of 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
The InChIKey is KLCBHMKZBIDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F2N3O/c31-24-8-4-7-22(28(24)32)25-12-26(21-5-2-1-3-6-21)35-29(34-25)23(17-33-35)27(36)16-30-13-18-9-19(14-30)11-20(10-18)15-30/h1-8,17-20,25-26,34H,9-16H2.
What are the key properties of 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone?
2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone has a molecular weight of 487.59 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-[5-(2,3-difluorophenyl)-7-phenyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone is sourced from PubChem (CID 159166129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).