5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one

C28H29FN6O2 — CID 164852436

IUPAC5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nccnc1-c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3
InChIKeyOMGKSFJZXSXHCA-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.54
Rot. Bonds5

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

5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 164852436) has the molecular formula C28H29FN6O2 and a molecular weight of 500.58 g/mol. Its IUPAC name is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
PubChem CID164852436
Molecular FormulaC28H29FN6O2
Molecular Weight500.58 g/mol
Exact Mass500.23
IUPAC Name5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
SMILESCc1nccnc1-c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1
InChIInChI=1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3
InChIKeyOMGKSFJZXSXHCA-UHFFFAOYSA-N
XLogP4.54
TPSA96.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 164852436) is 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is Cc1nccnc1-c1[nH]n2c(=O)cc(-c3ccc(C4CCCCC4)cc3)nc2c1C(=O)N1CC(CF)C1.
What is the InChIKey of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
The InChIKey is OMGKSFJZXSXHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O2/c1-17-25(31-12-11-30-17)26-24(28(37)34-15-18(14-29)16-34)27-32-22(13-23(36)35(27)33-26)21-9-7-20(8-10-21)19-5-3-2-4-6-19/h7-13,18-19,33H,2-6,14-16H2,1H3.
What are the key properties of 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one?
5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 500.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclohexylphenyl)-3-[3-(fluoromethyl)azetidine-1-carbonyl]-2-(3-methylpyrazin-2-yl)-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 164852436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).