[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

C14H15BrF6N4O — CID 87637809

IUPAC[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2c(CBr)c(C(F)(F)F)nn2CC)c(C(F)(F)F)n1
InChIInChI=1S/C14H15BrF6N4O/c1-3-24-6-8(12(22-24)14(19,20)21)10(26)9-7(5-15)11(13(16,17)18)23-25(9)4-2/h6,10,26H,3-5H2,1-2H3
InChIKeyXEXYBEFFVBYQAS-UHFFFAOYSA-N
MW449.19 g/mol
LogP4.13
Rot. Bonds5

About [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol

[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 87637809) has the molecular formula C14H15BrF6N4O and a molecular weight of 449.19 g/mol. Its IUPAC name is [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID87637809
Molecular FormulaC14H15BrF6N4O
Molecular Weight449.19 g/mol
Exact Mass448.03
IUPAC Name[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESCCn1cc(C(O)c2c(CBr)c(C(F)(F)F)nn2CC)c(C(F)(F)F)n1
InChIInChI=1S/C14H15BrF6N4O/c1-3-24-6-8(12(22-24)14(19,20)21)10(26)9-7(5-15)11(13(16,17)18)23-25(9)4-2/h6,10,26H,3-5H2,1-2H3
InChIKeyXEXYBEFFVBYQAS-UHFFFAOYSA-N
XLogP4.13
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.19
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 87637809) is [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is CCn1cc(C(O)c2c(CBr)c(C(F)(F)F)nn2CC)c(C(F)(F)F)n1.
What is the InChIKey of [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is XEXYBEFFVBYQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF6N4O/c1-3-24-6-8(12(22-24)14(19,20)21)10(26)9-7(5-15)11(13(16,17)18)23-25(9)4-2/h6,10,26H,3-5H2,1-2H3.
What are the key properties of [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 449.19 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(bromomethyl)-1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 87637809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).