3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

C18H21FN4O — CID 138038781

IUPAC3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C18H21FN4O/c1-2-23-15(5-8-20-23)12-22-9-6-13(7-10-22)18-16-4-3-14(19)11-17(16)24-21-18/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3
InChIKeyHFDOYJDTXICRLK-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.56
Rot. Bonds4

About 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole

3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (PubChem CID 138038781) has the molecular formula C18H21FN4O and a molecular weight of 328.39 g/mol. Its IUPAC name is 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
PubChem CID138038781
Molecular FormulaC18H21FN4O
Molecular Weight328.39 g/mol
Exact Mass328.17
IUPAC Name3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
SMILESCCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1
InChIInChI=1S/C18H21FN4O/c1-2-23-15(5-8-20-23)12-22-9-6-13(7-10-22)18-16-4-3-14(19)11-17(16)24-21-18/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3
InChIKeyHFDOYJDTXICRLK-UHFFFAOYSA-N
XLogP3.56
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The IUPAC name of 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole (CID 138038781) is 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole.
What is the SMILES notation for 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The canonical SMILES for 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is CCn1nccc1CN1CCC(c2noc3cc(F)ccc23)CC1.
What is the InChIKey of 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
The InChIKey is HFDOYJDTXICRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O/c1-2-23-15(5-8-20-23)12-22-9-6-13(7-10-22)18-16-4-3-14(19)11-17(16)24-21-18/h3-5,8,11,13H,2,6-7,9-10,12H2,1H3.
What are the key properties of 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole?
3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole has a molecular weight of 328.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-ethylpyrazol-3-yl)methyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole is sourced from PubChem (CID 138038781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).