4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide

C18H16BrFN4O — CID 133440634

IUPAC4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCc1ccccc1Cn1cccn1
InChIInChI=1S/C18H16BrFN4O/c19-14-8-15(20)17(18(21)25)16(9-14)22-10-12-4-1-2-5-13(12)11-24-7-3-6-23-24/h1-9,22H,10-11H2,(H2,21,25)
InChIKeyPUJVUKMZOFEDNT-UHFFFAOYSA-N
MW403.26 g/mol
LogP3.54
Rot. Bonds6

About 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide

4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide (PubChem CID 133440634) has the molecular formula C18H16BrFN4O and a molecular weight of 403.26 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide
PubChem CID133440634
Molecular FormulaC18H16BrFN4O
Molecular Weight403.26 g/mol
Exact Mass402.05
IUPAC Name4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide
SMILESNC(=O)c1c(F)cc(Br)cc1NCc1ccccc1Cn1cccn1
InChIInChI=1S/C18H16BrFN4O/c19-14-8-15(20)17(18(21)25)16(9-14)22-10-12-4-1-2-5-13(12)11-24-7-3-6-23-24/h1-9,22H,10-11H2,(H2,21,25)
InChIKeyPUJVUKMZOFEDNT-UHFFFAOYSA-N
XLogP3.54
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)aniline
CID 43693889
4-bromo-2-fluoro-6-[(4-fluoro-3-methylphenyl)methylamino]benzamide
CID 133422147
1-(3,4-difluorophenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290797
(2R)-2-amino-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]propanamide
CID 119275741
4-bromo-2,6-difluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115686657
3-[[2-(pyrazol-1-ylmethyl)anilino]methyl]phenol
CID 43693851
N-[(2-bromophenyl)methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 55464118
1-(3-fluoro-4-methylphenyl)-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]urea
CID 51290805
2-[2-(azepan-1-yl)ethylamino]-4-bromo-6-fluorobenzamide
CID 133440943
5-bromo-N-[(2-ethylphenyl)methyl]-2-fluoroaniline
CID 63423742
3-fluoro-4-(pyrazol-1-ylmethyl)benzenecarbothioamide
CID 24700558
2-methyl-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]butanamide
CID 24684926

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide?
The IUPAC name of 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide (CID 133440634) is 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide.
What is the SMILES notation for 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide?
The canonical SMILES for 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide is NC(=O)c1c(F)cc(Br)cc1NCc1ccccc1Cn1cccn1.
What is the InChIKey of 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide?
The InChIKey is PUJVUKMZOFEDNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN4O/c19-14-8-15(20)17(18(21)25)16(9-14)22-10-12-4-1-2-5-13(12)11-24-7-3-6-23-24/h1-9,22H,10-11H2,(H2,21,25).
What are the key properties of 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide?
4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide has a molecular weight of 403.26 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-[[2-(pyrazol-1-ylmethyl)phenyl]methylamino]benzamide is sourced from PubChem (CID 133440634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).