2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol

C12H13BrFN3O — CID 110928870

IUPAC2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(NCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C12H13BrFN3O/c13-10-2-1-9(12(14)5-10)6-15-11-7-16-17(8-11)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2
InChIKeyVJKZRUYJZIRMNQ-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.39
Rot. Bonds5

About 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol

2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol (PubChem CID 110928870) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol
PubChem CID110928870
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC Name2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol
SMILESOCCn1cc(NCc2ccc(Br)cc2F)cn1
InChIInChI=1S/C12H13BrFN3O/c13-10-2-1-9(12(14)5-10)6-15-11-7-16-17(8-11)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2
InChIKeyVJKZRUYJZIRMNQ-UHFFFAOYSA-N
XLogP2.39
TPSA50.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol (CID 110928870) is 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol is OCCn1cc(NCc2ccc(Br)cc2F)cn1.
What is the InChIKey of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol?
The InChIKey is VJKZRUYJZIRMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c13-10-2-1-9(12(14)5-10)6-15-11-7-16-17(8-11)3-4-18/h1-2,5,7-8,15,18H,3-4,6H2.
What are the key properties of 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol?
2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol has a molecular weight of 314.16 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromo-2-fluorophenyl)methylamino]pyrazol-1-yl]ethanol is sourced from PubChem (CID 110928870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).