1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol

C15H19BrFN3O2 — CID 167436694

IUPAC1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc(Nc2cnn(CCF)c2)ccc1Br
InChIInChI=1S/C15H19BrFN3O2/c1-15(2,21)10-22-14-7-11(3-4-13(14)16)19-12-8-18-20(9-12)6-5-17/h3-4,7-9,19,21H,5-6,10H2,1-2H3
InChIKeyNVMZWMATXYWFGQ-UHFFFAOYSA-N
MW372.24 g/mol
LogP3.51
Rot. Bonds7

About 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol

1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol (PubChem CID 167436694) has the molecular formula C15H19BrFN3O2 and a molecular weight of 372.24 g/mol. Its IUPAC name is 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol
PubChem CID167436694
Molecular FormulaC15H19BrFN3O2
Molecular Weight372.24 g/mol
Exact Mass371.06
IUPAC Name1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol
SMILESCC(C)(O)COc1cc(Nc2cnn(CCF)c2)ccc1Br
InChIInChI=1S/C15H19BrFN3O2/c1-15(2,21)10-22-14-7-11(3-4-13(14)16)19-12-8-18-20(9-12)6-5-17/h3-4,7-9,19,21H,5-6,10H2,1-2H3
InChIKeyNVMZWMATXYWFGQ-UHFFFAOYSA-N
XLogP3.51
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol?
The IUPAC name of 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol (CID 167436694) is 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol?
The canonical SMILES for 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol is CC(C)(O)COc1cc(Nc2cnn(CCF)c2)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol?
The InChIKey is NVMZWMATXYWFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFN3O2/c1-15(2,21)10-22-14-7-11(3-4-13(14)16)19-12-8-18-20(9-12)6-5-17/h3-4,7-9,19,21H,5-6,10H2,1-2H3.
What are the key properties of 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol?
1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol has a molecular weight of 372.24 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-[[1-(2-fluoroethyl)pyrazol-4-yl]amino]phenoxy]-2-methylpropan-2-ol is sourced from PubChem (CID 167436694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).