3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole

C17H21N5O — CID 171997360

IUPAC3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESc1ccc2c(CN3CCN(CCn4cccn4)CC3)noc2c1
InChIInChI=1S/C17H21N5O/c1-2-5-17-15(4-1)16(19-23-17)14-21-10-8-20(9-11-21)12-13-22-7-3-6-18-22/h1-7H,8-14H2
InChIKeyAWAACCJXAPBMDO-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.84
Rot. Bonds5

About 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole

3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole (PubChem CID 171997360) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole.

Molecular Properties

Compound Name3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole
PubChem CID171997360
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole
SMILESc1ccc2c(CN3CCN(CCn4cccn4)CC3)noc2c1
InChIInChI=1S/C17H21N5O/c1-2-5-17-15(4-1)16(19-23-17)14-21-10-8-20(9-11-21)12-13-22-7-3-6-18-22/h1-7H,8-14H2
InChIKeyAWAACCJXAPBMDO-UHFFFAOYSA-N
XLogP1.84
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The IUPAC name of 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole (CID 171997360) is 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole.
What is the SMILES notation for 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The canonical SMILES for 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole is c1ccc2c(CN3CCN(CCn4cccn4)CC3)noc2c1.
What is the InChIKey of 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole?
The InChIKey is AWAACCJXAPBMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O/c1-2-5-17-15(4-1)16(19-23-17)14-21-10-8-20(9-11-21)12-13-22-7-3-6-18-22/h1-7H,8-14H2.
What are the key properties of 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole?
3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole has a molecular weight of 311.39 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]methyl]-1,2-benzoxazole is sourced from PubChem (CID 171997360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).