4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole

C15H14F3N5O — CID 121331231

IUPAC4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(F)c(F)c(F)c(-n3cccn3)c2o1
InChIInChI=1S/C15H14F3N5O/c1-8-7-19-4-6-22(8)15-21-12-10(17)9(16)11(18)13(14(12)24-15)23-5-2-3-20-23/h2-3,5,8,19H,4,6-7H2,1H3
InChIKeyPTFHCVUNMRUCFY-UHFFFAOYSA-N
MW337.31 g/mol
LogP2.23
Rot. Bonds2

About 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole

4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole (PubChem CID 121331231) has the molecular formula C15H14F3N5O and a molecular weight of 337.31 g/mol. Its IUPAC name is 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole.

Molecular Properties

Compound Name4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
PubChem CID121331231
Molecular FormulaC15H14F3N5O
Molecular Weight337.31 g/mol
Exact Mass337.12
IUPAC Name4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole
SMILESCC1CNCCN1c1nc2c(F)c(F)c(F)c(-n3cccn3)c2o1
InChIInChI=1S/C15H14F3N5O/c1-8-7-19-4-6-22(8)15-21-12-10(17)9(16)11(18)13(14(12)24-15)23-5-2-3-20-23/h2-3,5,8,19H,4,6-7H2,1H3
InChIKeyPTFHCVUNMRUCFY-UHFFFAOYSA-N
XLogP2.23
TPSA59.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The IUPAC name of 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole (CID 121331231) is 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole.
What is the SMILES notation for 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The canonical SMILES for 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole is CC1CNCCN1c1nc2c(F)c(F)c(F)c(-n3cccn3)c2o1.
What is the InChIKey of 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
The InChIKey is PTFHCVUNMRUCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N5O/c1-8-7-19-4-6-22(8)15-21-12-10(17)9(16)11(18)13(14(12)24-15)23-5-2-3-20-23/h2-3,5,8,19H,4,6-7H2,1H3.
What are the key properties of 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole?
4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole has a molecular weight of 337.31 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluoro-2-(2-methylpiperazin-1-yl)-7-pyrazol-1-yl-1,3-benzoxazole is sourced from PubChem (CID 121331231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).