N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine

C12H13BrFN3O — CID 114255821

IUPACN-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine
SMILESCOc1cc(NCc2cccc(F)c2Br)nn1C
InChIInChI=1S/C12H13BrFN3O/c1-17-11(18-2)6-10(16-17)15-7-8-4-3-5-9(14)12(8)13/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMVZSSFYQPCQXJF-UHFFFAOYSA-N
MW314.16 g/mol
LogP2.94
Rot. Bonds4

About N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine

N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine (PubChem CID 114255821) has the molecular formula C12H13BrFN3O and a molecular weight of 314.16 g/mol. Its IUPAC name is N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine
PubChem CID114255821
Molecular FormulaC12H13BrFN3O
Molecular Weight314.16 g/mol
Exact Mass313.02
IUPAC NameN-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine
SMILESCOc1cc(NCc2cccc(F)c2Br)nn1C
InChIInChI=1S/C12H13BrFN3O/c1-17-11(18-2)6-10(16-17)15-7-8-4-3-5-9(14)12(8)13/h3-6H,7H2,1-2H3,(H,15,16)
InChIKeyMVZSSFYQPCQXJF-UHFFFAOYSA-N
XLogP2.94
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.16
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine?
The IUPAC name of N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine (CID 114255821) is N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine.
What is the SMILES notation for N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine?
The canonical SMILES for N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine is COc1cc(NCc2cccc(F)c2Br)nn1C.
What is the InChIKey of N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine?
The InChIKey is MVZSSFYQPCQXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN3O/c1-17-11(18-2)6-10(16-17)15-7-8-4-3-5-9(14)12(8)13/h3-6H,7H2,1-2H3,(H,15,16).
What are the key properties of N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine?
N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine has a molecular weight of 314.16 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-3-fluorophenyl)methyl]-5-methoxy-1-methylpyrazol-3-amine is sourced from PubChem (CID 114255821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).