2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide

C11H9BrFN3O — CID 167865643

IUPAC2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1Cc1c(F)cccc1Br
InChIInChI=1S/C11H9BrFN3O/c12-8-2-1-3-9(13)7(8)6-16-10(11(14)17)4-5-15-16/h1-5H,6H2,(H2,14,17)
InChIKeyITUXSTYAVLSSEE-UHFFFAOYSA-N
MW298.12 g/mol
LogP1.93
Rot. Bonds3

About 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide

2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide (PubChem CID 167865643) has the molecular formula C11H9BrFN3O and a molecular weight of 298.12 g/mol. Its IUPAC name is 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide
PubChem CID167865643
Molecular FormulaC11H9BrFN3O
Molecular Weight298.12 g/mol
Exact Mass296.99
IUPAC Name2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide
SMILESNC(=O)c1ccnn1Cc1c(F)cccc1Br
InChIInChI=1S/C11H9BrFN3O/c12-8-2-1-3-9(13)7(8)6-16-10(11(14)17)4-5-15-16/h1-5H,6H2,(H2,14,17)
InChIKeyITUXSTYAVLSSEE-UHFFFAOYSA-N
XLogP1.93
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.12
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide (CID 167865643) is 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide is NC(=O)c1ccnn1Cc1c(F)cccc1Br.
What is the InChIKey of 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide?
The InChIKey is ITUXSTYAVLSSEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrFN3O/c12-8-2-1-3-9(13)7(8)6-16-10(11(14)17)4-5-15-16/h1-5H,6H2,(H2,14,17).
What are the key properties of 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide?
2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide has a molecular weight of 298.12 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-6-fluorophenyl)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 167865643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).