5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one

C25H29FN4O2 — CID 175266468

IUPAC5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)n(C)c2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C25H29FN4O2/c1-16-23(25(32)29-14-17(13-26)15-29)24-28(2)21(12-22(31)30(24)27-16)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-12,17-18H,3-7,13-15H2,1-2H3
InChIKeyQBBMJMRELIMMHF-UHFFFAOYSA-N
MW436.53 g/mol
LogP4.10
Rot. Bonds4

About 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one

5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 175266468) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
PubChem CID175266468
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)n(C)c2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C25H29FN4O2/c1-16-23(25(32)29-14-17(13-26)15-29)24-28(2)21(12-22(31)30(24)27-16)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-12,17-18H,3-7,13-15H2,1-2H3
InChIKeyQBBMJMRELIMMHF-UHFFFAOYSA-N
XLogP4.10
TPSA59.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[(2R)-1-hydroxypropan-2-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852426
[5-(4-cyclohexylphenyl)-2-(1-hydroxypropan-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]-[3-(fluoromethyl)azetidin-1-yl]methanone
CID 175831003
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-[2-methyl-4-[(Z)-prop-1-enyl]iminopent-2-en-3-yl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 176938827
[(3S)-3-(4-fluorophenyl)azepan-1-yl]-[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]methanone
CID 99979716
[5-(4-cyclohexylphenyl)-1,2-oxazol-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92758389
4-[1-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72904029
5-(4-cyclohexyl-3,5-difluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 164852337
5-(4-cyclohexyl-3-fluorophenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-pyrimidin-2-yl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164852310
[3-(4-fluorophenyl)-1-methylpyrazol-5-yl]-(3-phenylazepan-1-yl)methanone
CID 86263894
[5-(4-cyclohexylphenyl)thiophen-2-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 92760451
[5-(4-cyclohexylphenyl)-4H-pyrazol-3-yl]-[(2R,3R)-3-(fluoromethyl)-2-methylazetidin-1-yl]methanone
CID 175090093
(1-methyl-3-phenylpyrazol-5-yl)-[(3S)-3-phenylazepan-1-yl]methanone
CID 99979577

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one (CID 175266468) is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one is Cc1nn2c(=O)cc(-c3ccc(C4CCCCC4)cc3)n(C)c2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QBBMJMRELIMMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16-23(25(32)29-14-17(13-26)15-29)24-28(2)21(12-22(31)30(24)27-16)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h8-12,17-18H,3-7,13-15H2,1-2H3.
What are the key properties of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one?
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 436.53 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2,4-dimethylpyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 175266468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).