1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride

C22H23ClN6O2 — CID 46911482

IUPAC1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIInChI=1S/C22H22N6O2.ClH/c1-14(29)27-8-6-17(7-9-27)28-13-16(12-25-28)15-10-18(21(23)24-11-15)22-26-19-4-2-3-5-20(19)30-22;/h2-5,10-13,17H,6-9H2,1H3,(H2,23,24);1H
InChIKeyBAIUQMWVGHZMCG-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.94
Rot. Bonds3

About 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride

1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride (PubChem CID 46911482) has the molecular formula C22H23ClN6O2 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
PubChem CID46911482
Molecular FormulaC22H23ClN6O2
Molecular Weight438.92 g/mol
Exact Mass438.16
IUPAC Name1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride
SMILESCC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl
InChIInChI=1S/C22H22N6O2.ClH/c1-14(29)27-8-6-17(7-9-27)28-13-16(12-25-28)15-10-18(21(23)24-11-15)22-26-19-4-2-3-5-20(19)30-22;/h2-5,10-13,17H,6-9H2,1H3,(H2,23,24);1H
InChIKeyBAIUQMWVGHZMCG-UHFFFAOYSA-N
XLogP3.94
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride (CID 46911482) is 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride is CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1.Cl.
What is the InChIKey of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
The InChIKey is BAIUQMWVGHZMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2.ClH/c1-14(29)27-8-6-17(7-9-27)28-13-16(12-25-28)15-10-18(21(23)24-11-15)22-26-19-4-2-3-5-20(19)30-22;/h2-5,10-13,17H,6-9H2,1H3,(H2,23,24);1H.
What are the key properties of 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride?
1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride has a molecular weight of 438.92 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[6-amino-5-(1,3-benzoxazol-2-yl)-3-pyridinyl]pyrazol-1-yl]piperidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 46911482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).