3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one

C18H22N4O2 — CID 110219626

IUPAC3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESCc1nn(C)cc1CN1CCCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C18H22N4O2/c1-13-14(10-20(2)19-13)11-21-9-5-6-15(12-21)22-16-7-3-4-8-17(16)24-18(22)23/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyUZTZSIGRILBPJE-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.47
Rot. Bonds3

About 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one

3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one (PubChem CID 110219626) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
PubChem CID110219626
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one
SMILESCc1nn(C)cc1CN1CCCC(n2c(=O)oc3ccccc32)C1
InChIInChI=1S/C18H22N4O2/c1-13-14(10-20(2)19-13)11-21-9-5-6-15(12-21)22-16-7-3-4-8-17(16)24-18(22)23/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3
InChIKeyUZTZSIGRILBPJE-UHFFFAOYSA-N
XLogP2.47
TPSA56.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one (CID 110219626) is 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one is Cc1nn(C)cc1CN1CCCC(n2c(=O)oc3ccccc32)C1.
What is the InChIKey of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
The InChIKey is UZTZSIGRILBPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-13-14(10-20(2)19-13)11-21-9-5-6-15(12-21)22-16-7-3-4-8-17(16)24-18(22)23/h3-4,7-8,10,15H,5-6,9,11-12H2,1-2H3.
What are the key properties of 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one?
3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one has a molecular weight of 326.40 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(1,3-dimethylpyrazol-4-yl)methyl]piperidin-3-yl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 110219626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).