5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole

C22H27FN4O — CID 46954890

IUPAC5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)c(C)n1
InChIInChI=1S/C22H27FN4O/c1-3-27-15-18(16(2)24-27)14-26-12-6-4-5-7-21(26)22-13-20(25-28-22)17-8-10-19(23)11-9-17/h8-11,13,15,21H,3-7,12,14H2,1-2H3
InChIKeySXKAXVMUPZZEDV-UHFFFAOYSA-N
MW382.48 g/mol
LogP5.12
Rot. Bonds5

About 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole

5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole (PubChem CID 46954890) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
PubChem CID46954890
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESCCn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)c(C)n1
InChIInChI=1S/C22H27FN4O/c1-3-27-15-18(16(2)24-27)14-26-12-6-4-5-7-21(26)22-13-20(25-28-22)17-8-10-19(23)11-9-17/h8-11,13,15,21H,3-7,12,14H2,1-2H3
InChIKeySXKAXVMUPZZEDV-UHFFFAOYSA-N
XLogP5.12
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-3-phenyl-4-(1H-pyrazol-1-ylcarbonyl)isoxazole
CID 757862
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CID 44580092
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
CID 44580287
3-(2-chloro-5-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580288
3-(2-chloro-4-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580289
(7S)-7-amino-7-[1-(4-fluorophenyl)pyrazol-4-yl]-1-(1,2-oxazol-3-yl)heptan-1-one
CID 156010930
3-(3,4-difluorophenyl)-5-[2-(1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 56753692
3-cyclohexyl-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
CID 44580171
5-(5-methyl-1-(piperidin-4-yl)-1H-pyrazol-4-yl)-3-phenylisoxazole
CID 44580285
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-2-phenylpropanamide
CID 57422294
(2S)-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrazol-4-yl]-N-methyl-2-phenylpropanamide
CID 57422315

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole (CID 46954890) is 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole is CCn1cc(CN2CCCCCC2c2cc(-c3ccc(F)cc3)no2)c(C)n1.
What is the InChIKey of 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is SXKAXVMUPZZEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-3-27-15-18(16(2)24-27)14-26-12-6-4-5-7-21(26)22-13-20(25-28-22)17-8-10-19(23)11-9-17/h8-11,13,15,21H,3-7,12,14H2,1-2H3.
What are the key properties of 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 382.48 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 46954890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).