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

C28H33N3O — CID 147427907

IUPAC1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone
SMILESCC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3cccc(-c4ccccc4)c3)cnn21
InChIInChI=1S/C28H33N3O/c1-28(2)18-25(22-13-7-4-8-14-22)30-27-24(19-29-31(27)28)26(32)17-20-10-9-15-23(16-20)21-11-5-3-6-12-21/h3,5-6,9-12,15-16,19,22,25,30H,4,7-8,13-14,17-18H2,1-2H3
InChIKeyDTTKGEWJJOICAP-UHFFFAOYSA-N
MW427.59 g/mol
LogP6.48
Rot. Bonds5

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

1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone (PubChem CID 147427907) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone.

Molecular Properties

Compound Name1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone
PubChem CID147427907
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone
SMILESCC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3cccc(-c4ccccc4)c3)cnn21
InChIInChI=1S/C28H33N3O/c1-28(2)18-25(22-13-7-4-8-14-22)30-27-24(19-29-31(27)28)26(32)17-20-10-9-15-23(16-20)21-11-5-3-6-12-21/h3,5-6,9-12,15-16,19,22,25,30H,4,7-8,13-14,17-18H2,1-2H3
InChIKeyDTTKGEWJJOICAP-UHFFFAOYSA-N
XLogP6.48
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 149029990
1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(2,3-dihydro-1H-inden-2-yl)ethanone
CID 159627661
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(1-ethylcycloheptyl)ethanone
CID 158109165
1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-piperidin-1-ylbutan-1-one
CID 158996612
1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3,3-diethylhexan-1-one
CID 147138858
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-methyl-3-[4-(trifluoromethyl)phenyl]butan-1-one
CID 160957302
1-[(5R)-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl]-3-ethyl-3-(4-methylphenyl)pentan-1-one
CID 147525312
1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-4-methyl-3-(4-methylphenyl)pentan-1-one
CID 159577257
4-(3,4-dimethoxyphenyl)-1-(7,7-dimethyl-5-pyridin-2-yl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)butan-1-one
CID 147786174
2-[3-[(1-cyclopentyl-5-phenylpyrazole-4-carbonyl)amino]phenyl]acetic acid
CID 122108129
3-[1-(2-butan-2-ylpyrrolidin-1-yl)ethenyl]-7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine
CID 142866651
3-[1-(4-chlorophenyl)-5-methylpyrazol-3-yl]-1-(7,7-dimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-3-ethylpentan-1-one
CID 161292196

Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone?
The IUPAC name of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone (CID 147427907) is 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone.
What is the SMILES notation for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone?
The canonical SMILES for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone is CC1(C)CC(C2CCCCC2)Nc2c(C(=O)Cc3cccc(-c4ccccc4)c3)cnn21.
What is the InChIKey of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone?
The InChIKey is DTTKGEWJJOICAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O/c1-28(2)18-25(22-13-7-4-8-14-22)30-27-24(19-29-31(27)28)26(32)17-20-10-9-15-23(16-20)21-11-5-3-6-12-21/h3,5-6,9-12,15-16,19,22,25,30H,4,7-8,13-14,17-18H2,1-2H3.
What are the key properties of 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone?
1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone has a molecular weight of 427.59 g/mol, XLogP of 6.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexyl-7,7-dimethyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidin-3-yl)-2-(3-phenylphenyl)ethanone is sourced from PubChem (CID 147427907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).