N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide

C18H15BrFN3O2 — CID 138044540

IUPACN-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1cc(F)cc(Br)c1O
InChIInChI=1S/C18H15BrFN3O2/c19-16-7-14(20)6-15(17(16)24)18(25)21-8-13-9-22-23(11-13)10-12-4-2-1-3-5-12/h1-7,9,11,24H,8,10H2,(H,21,25)
InChIKeyLXVKXLJPWKVWPS-UHFFFAOYSA-N
MW404.24 g/mol
LogP3.47
Rot. Bonds5

About N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide

N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide (PubChem CID 138044540) has the molecular formula C18H15BrFN3O2 and a molecular weight of 404.24 g/mol. Its IUPAC name is N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide.

Molecular Properties

Compound NameN-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide
PubChem CID138044540
Molecular FormulaC18H15BrFN3O2
Molecular Weight404.24 g/mol
Exact Mass403.03
IUPAC NameN-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide
SMILESO=C(NCc1cnn(Cc2ccccc2)c1)c1cc(F)cc(Br)c1O
InChIInChI=1S/C18H15BrFN3O2/c19-16-7-14(20)6-15(17(16)24)18(25)21-8-13-9-22-23(11-13)10-12-4-2-1-3-5-12/h1-7,9,11,24H,8,10H2,(H,21,25)
InChIKeyLXVKXLJPWKVWPS-UHFFFAOYSA-N
XLogP3.47
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide?
The IUPAC name of N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide (CID 138044540) is N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide.
What is the SMILES notation for N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide?
The canonical SMILES for N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide is O=C(NCc1cnn(Cc2ccccc2)c1)c1cc(F)cc(Br)c1O.
What is the InChIKey of N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide?
The InChIKey is LXVKXLJPWKVWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrFN3O2/c19-16-7-14(20)6-15(17(16)24)18(25)21-8-13-9-22-23(11-13)10-12-4-2-1-3-5-12/h1-7,9,11,24H,8,10H2,(H,21,25).
What are the key properties of N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide?
N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide has a molecular weight of 404.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzylpyrazol-4-yl)methyl]-3-bromo-5-fluoro-2-hydroxybenzamide is sourced from PubChem (CID 138044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).