3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole

C21H17ClFN5O — CID 138462939

IUPAC3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole
SMILESCc1c(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CCC1
InChIInChI=1S/C21H17ClFN5O/c1-12-14(11-26-28(12)13-5-2-6-13)20-18(21-24-9-4-10-25-21)19(27-29-20)17-15(22)7-3-8-16(17)23/h3-4,7-11,13H,2,5-6H2,1H3
InChIKeyZYLSFAYHAAOCHT-UHFFFAOYSA-N
MW409.85 g/mol
LogP5.49
Rot. Bonds4

About 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole

3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole (PubChem CID 138462939) has the molecular formula C21H17ClFN5O and a molecular weight of 409.85 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole
PubChem CID138462939
Molecular FormulaC21H17ClFN5O
Molecular Weight409.85 g/mol
Exact Mass409.11
IUPAC Name3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole
SMILESCc1c(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CCC1
InChIInChI=1S/C21H17ClFN5O/c1-12-14(11-26-28(12)13-5-2-6-13)20-18(21-24-9-4-10-25-21)19(27-29-20)17-15(22)7-3-8-16(17)23/h3-4,7-11,13H,2,5-6H2,1H3
InChIKeyZYLSFAYHAAOCHT-UHFFFAOYSA-N
XLogP5.49
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.85
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-Chlorophenyl)-5-[[2-(2-fluorophenyl)imidazo[4,5-d]pyridazin-5-yl]methyl]-1,2-oxazole
CID 25204930
5-[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
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3-(2-chloro-3-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
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3-(2-chloro-6-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580286
3-(2-chloro-6-fluorophenyl)-5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
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3-(2-chloro-5-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
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3-(2-chloro-4-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
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4-[2-(4-Chlorophenyl)pyrimidin-4-yl]-5-methyl-3-phenyl-1,2-oxazole
CID 2745722
3-(2-Chlorophenyl)-7-[4-(triazol-2-yl)pyrimidin-5-yl]-1,2-benzoxazole
CID 71544322
3-[3-[5-Fluoro-4-(2-methylpyrrolidin-1-yl)pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole
CID 86267316
WO2022098970, Example 302
CID 163292176

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole (CID 138462939) is 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole is Cc1c(-c2onc(-c3c(F)cccc3Cl)c2-c2ncccn2)cnn1C1CCC1.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole?
The InChIKey is ZYLSFAYHAAOCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O/c1-12-14(11-26-28(12)13-5-2-6-13)20-18(21-24-9-4-10-25-21)19(27-29-20)17-15(22)7-3-8-16(17)23/h3-4,7-11,13H,2,5-6H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole?
3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole has a molecular weight of 409.85 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-5-(1-cyclobutyl-5-methylpyrazol-4-yl)-4-pyrimidin-2-yl-1,2-oxazole is sourced from PubChem (CID 138462939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).