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

C21H25FN4O — CID 46954885

IUPAC5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESCc1nn(C)cc1CN1CCCCCC1c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN4O/c1-15-17(13-25(2)23-15)14-26-11-5-3-4-6-20(26)21-12-19(24-27-21)16-7-9-18(22)10-8-16/h7-10,12-13,20H,3-6,11,14H2,1-2H3
InChIKeyKNHJGEQYBMRCAQ-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.64
Rot. Bonds4

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

5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole (PubChem CID 46954885) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
PubChem CID46954885
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole
SMILESCc1nn(C)cc1CN1CCCCCC1c1cc(-c2ccc(F)cc2)no1
InChIInChI=1S/C21H25FN4O/c1-15-17(13-25(2)23-15)14-26-11-5-3-4-6-20(26)21-12-19(24-27-21)16-7-9-18(22)10-8-16/h7-10,12-13,20H,3-6,11,14H2,1-2H3
InChIKeyKNHJGEQYBMRCAQ-UHFFFAOYSA-N
XLogP4.64
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.64
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
3-(2-chloro-3-fluorophenyl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)isoxazole
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-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The IUPAC name of 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole (CID 46954885) is 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole.
What is the SMILES notation for 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The canonical SMILES for 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole is Cc1nn(C)cc1CN1CCCCCC1c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
The InChIKey is KNHJGEQYBMRCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-15-17(13-25(2)23-15)14-26-11-5-3-4-6-20(26)21-12-19(24-27-21)16-7-9-18(22)10-8-16/h7-10,12-13,20H,3-6,11,14H2,1-2H3.
What are the key properties of 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole?
5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole has a molecular weight of 368.46 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(1,3-dimethylpyrazol-4-yl)methyl]azepan-2-yl]-3-(4-fluorophenyl)-1,2-oxazole is sourced from PubChem (CID 46954885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).