2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol

C14H13BrF3N5O2 — CID 19775928

IUPAC2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
SMILESCC(CO)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21
InChIInChI=1S/C14H13BrF3N5O2/c1-7(6-24)23-10-5-8(3-4-9(10)19-21-23)25-13-11(15)12(14(16,17)18)22(2)20-13/h3-5,7,24H,6H2,1-2H3
InChIKeyBCXACARLUQMPAO-UHFFFAOYSA-N
MW420.19 g/mol
LogP3.29
Rot. Bonds4

About 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol

2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol (PubChem CID 19775928) has the molecular formula C14H13BrF3N5O2 and a molecular weight of 420.19 g/mol. Its IUPAC name is 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
PubChem CID19775928
Molecular FormulaC14H13BrF3N5O2
Molecular Weight420.19 g/mol
Exact Mass419.02
IUPAC Name2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol
SMILESCC(CO)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21
InChIInChI=1S/C14H13BrF3N5O2/c1-7(6-24)23-10-5-8(3-4-9(10)19-21-23)25-13-11(15)12(14(16,17)18)22(2)20-13/h3-5,7,24H,6H2,1-2H3
InChIKeyBCXACARLUQMPAO-UHFFFAOYSA-N
XLogP3.29
TPSA77.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol?
The IUPAC name of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol (CID 19775928) is 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol.
What is the SMILES notation for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol?
The canonical SMILES for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol is CC(CO)n1nnc2ccc(Oc3nn(C)c(C(F)(F)F)c3Br)cc21.
What is the InChIKey of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol?
The InChIKey is BCXACARLUQMPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrF3N5O2/c1-7(6-24)23-10-5-8(3-4-9(10)19-21-23)25-13-11(15)12(14(16,17)18)22(2)20-13/h3-5,7,24H,6H2,1-2H3.
What are the key properties of 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol?
2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol has a molecular weight of 420.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-bromo-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxybenzotriazol-1-yl]propan-1-ol is sourced from PubChem (CID 19775928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).