2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

C17H20N4O — CID 71926991

IUPAC2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cc(C2CCCN(Cc3nc4ccccc4o3)C2)n[nH]1
InChIInChI=1S/C17H20N4O/c1-12-9-15(20-19-12)13-5-4-8-21(10-13)11-17-18-14-6-2-3-7-16(14)22-17/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,20)
InChIKeyWIAVTJILLXLLLX-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.24
Rot. Bonds3

About 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole

2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (PubChem CID 71926991) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
PubChem CID71926991
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
SMILESCc1cc(C2CCCN(Cc3nc4ccccc4o3)C2)n[nH]1
InChIInChI=1S/C17H20N4O/c1-12-9-15(20-19-12)13-5-4-8-21(10-13)11-17-18-14-6-2-3-7-16(14)22-17/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,20)
InChIKeyWIAVTJILLXLLLX-UHFFFAOYSA-N
XLogP3.24
TPSA57.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]benzimidazole
CID 71926955
2-[[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348821
2-[[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]methyl]-1,3-benzoxazole
CID 9348819
2-[[3-[2-(methoxymethyl)pyrimidin-4-yl]piperidin-1-yl]methyl]-1,3-benzoxazole
CID 154774777
[1-(1,3-benzoxazol-2-ylmethyl)piperidin-3-yl]methanol
CID 60670163
ethyl (3S)-1-(1,3-benzoxazol-2-ylmethyl)piperidine-3-carboxylate
CID 81338545
2-[(3-methylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 65449608
2-[(3,5-dimethylpiperazin-1-yl)methyl]-1,3-benzoxazole
CID 63873491
3-[(1R)-1-ethoxyethyl]-5-[[(3R)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 100871818
2-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-1H-benzimidazole
CID 125141302
(3S)-3-(5-methyl-1H-pyrazol-3-yl)-1-[2-[(S)-phenylsulfinyl]ethyl]piperidine
CID 98785277
(3S)-1-[2-(benzenesulfonyl)ethyl]-3-(5-methyl-1H-pyrazol-3-yl)piperidine
CID 96514152

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The IUPAC name of 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole (CID 71926991) is 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The canonical SMILES for 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is Cc1cc(C2CCCN(Cc3nc4ccccc4o3)C2)n[nH]1.
What is the InChIKey of 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
The InChIKey is WIAVTJILLXLLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-12-9-15(20-19-12)13-5-4-8-21(10-13)11-17-18-14-6-2-3-7-16(14)22-17/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole?
2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole has a molecular weight of 296.37 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methyl]-1,3-benzoxazole is sourced from PubChem (CID 71926991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).