2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide

C18H13BrClF2N3O — CID 58157052

IUPAC2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1cnn(-c2ccc(F)cc2)c1Br)NCc1ccc(F)cc1Cl
InChIInChI=1S/C18H13BrClF2N3O/c19-18-12(10-24-25(18)15-5-3-13(21)4-6-15)7-17(26)23-9-11-1-2-14(22)8-16(11)20/h1-6,8,10H,7,9H2,(H,23,26)
InChIKeyXNAMADPTGGDFFG-UHFFFAOYSA-N
MW440.68 g/mol
LogP4.43
Rot. Bonds5

About 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide

2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (PubChem CID 58157052) has the molecular formula C18H13BrClF2N3O and a molecular weight of 440.68 g/mol. Its IUPAC name is 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
PubChem CID58157052
Molecular FormulaC18H13BrClF2N3O
Molecular Weight440.68 g/mol
Exact Mass438.99
IUPAC Name2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide
SMILESO=C(Cc1cnn(-c2ccc(F)cc2)c1Br)NCc1ccc(F)cc1Cl
InChIInChI=1S/C18H13BrClF2N3O/c19-18-12(10-24-25(18)15-5-3-13(21)4-6-15)7-17(26)23-9-11-1-2-14(22)8-16(11)20/h1-6,8,10H,7,9H2,(H,23,26)
InChIKeyXNAMADPTGGDFFG-UHFFFAOYSA-N
XLogP4.43
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.68
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(4-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106744
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
4-[4-[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl]-3,5-dimethylpyrazol-1-yl]-N-(2-hydroxyethyl)benzamide
CID 58157022
N-[(2-chloro-4-fluorophenyl)methyl]-2-[1-(3-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 25106746
2-[(2-chloro-4-fluorophenyl)methylamino]-N-methylacetamide
CID 43214947
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 71823360
1-[(2-chloro-4-fluorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)urea
CID 46887143
N-[(2-chlorophenyl)methyl]-3-[1-(4-fluorophenyl)-6-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl]propanamide
CID 16882557
N-[(2-chlorophenyl)methyl]-2-[1-(4-fluorophenyl)-4-methyl-7-oxopyrazolo[4,5-d]pyridazin-6-yl]acetamide
CID 16846489
4-bromo-N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-1H-pyrazole-5-carboxamide
CID 19511356
2-(2-chloro-4-fluorophenyl)-N-(cyanomethyl)acetamide
CID 126773085
[2-[(2-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823347

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide (CID 58157052) is 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is O=C(Cc1cnn(-c2ccc(F)cc2)c1Br)NCc1ccc(F)cc1Cl.
What is the InChIKey of 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
The InChIKey is XNAMADPTGGDFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClF2N3O/c19-18-12(10-24-25(18)15-5-3-13(21)4-6-15)7-17(26)23-9-11-1-2-14(22)8-16(11)20/h1-6,8,10H,7,9H2,(H,23,26).
What are the key properties of 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide?
2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide has a molecular weight of 440.68 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-1-(4-fluorophenyl)pyrazol-4-yl]-N-[(2-chloro-4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 58157052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).