5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole

C16H15ClF3N5O2 — CID 121331503

IUPAC5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C16H15ClF3N5O2/c1-9-8-21-4-6-24(9)15-23-12-13(27-16(18,19)20)10(17)7-11(14(12)26-15)25-5-2-3-22-25/h2-3,5,7,9,21H,4,6,8H2,1H3
InChIKeyQUEDPJUZIWOVOR-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.36
Rot. Bonds3

About 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole

5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole (PubChem CID 121331503) has the molecular formula C16H15ClF3N5O2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
PubChem CID121331503
Molecular FormulaC16H15ClF3N5O2
Molecular Weight401.78 g/mol
Exact Mass401.09
IUPAC Name5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1
InChIInChI=1S/C16H15ClF3N5O2/c1-9-8-21-4-6-24(9)15-23-12-13(27-16(18,19)20)10(17)7-11(14(12)26-15)25-5-2-3-22-25/h2-3,5,7,9,21H,4,6,8H2,1H3
InChIKeyQUEDPJUZIWOVOR-UHFFFAOYSA-N
XLogP3.36
TPSA68.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole (CID 121331503) is 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole is CC1CNCCN1c1nc2c(OC(F)(F)F)c(Cl)cc(-n3cccn3)c2o1.
What is the InChIKey of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
The InChIKey is QUEDPJUZIWOVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N5O2/c1-9-8-21-4-6-24(9)15-23-12-13(27-16(18,19)20)10(17)7-11(14(12)26-15)25-5-2-3-22-25/h2-3,5,7,9,21H,4,6,8H2,1H3.
What are the key properties of 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole?
5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole has a molecular weight of 401.78 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-4-(trifluoromethoxy)-1,3-benzoxazole is sourced from PubChem (CID 121331503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).