4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid

C14H9BrCl2FN3O4 — CID 154649835

IUPAC4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C14H9BrCl2FN3O4/c15-11-12(14(25)19-8-2-1-6(18)5-7(8)16)20-21(13(11)17)9(22)3-4-10(23)24/h1-2,5H,3-4H2,(H,19,25)(H,23,24)
InChIKeyFYOWIUNBNYLJJO-UHFFFAOYSA-N
MW453.05 g/mol
LogP3.85
Rot. Bonds5

About 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid

4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid (PubChem CID 154649835) has the molecular formula C14H9BrCl2FN3O4 and a molecular weight of 453.05 g/mol. Its IUPAC name is 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
PubChem CID154649835
Molecular FormulaC14H9BrCl2FN3O4
Molecular Weight453.05 g/mol
Exact Mass450.91
IUPAC Name4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl
InChIInChI=1S/C14H9BrCl2FN3O4/c15-11-12(14(25)19-8-2-1-6(18)5-7(8)16)20-21(13(11)17)9(22)3-4-10(23)24/h1-2,5H,3-4H2,(H,19,25)(H,23,24)
InChIKeyFYOWIUNBNYLJJO-UHFFFAOYSA-N
XLogP3.85
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.05
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-bromo-5-chloro-3-[(2,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
CID 154650029
4-bromo-5-chloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
CID 170083868
bis(4-[5-chloro-3-[(2-chloro-4-methylphenyl)carbamoyl]-4-fluoropyrazol-1-yl]-4-oxobutanoic acid);4-[5-chloro-4-fluoro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;4-[5-chloro-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid;bis(4-[3-[(2-chloro-4-methylphenyl)carbamoyl]-5-fluoropyrazol-1-yl]-4-oxobutanoic acid)
CID 158234838
bis(4-[4-bromo-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-bromo-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid;bis(4-[4-chloro-5-[(2-chloro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid);4-[4-chloro-5-[(2-fluoro-4-methylphenyl)carbamoyl]triazol-2-yl]-4-oxobutanoic acid
CID 161051714
4,5-dichloro-N-(2-chloro-4-fluorophenyl)-1-(methylsulfonylmethyl)pyrazole-3-carboxamide
CID 170083862
4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid
CID 170083983
3,6-dichloro-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 26364309
4,5-dibromo-N-(2,4-dichlorophenyl)-1-methylsulfonylpyrazole-3-carboxamide
CID 154649913
N-(2-chloro-4-fluorophenyl)-1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 25490165
6-bromo-N-(2-chloro-4-fluorophenyl)pyridine-2-carboxamide
CID 103874071
N-(2-chloro-4-fluorophenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 4810793
4-(2-chloro-4-fluoroanilino)butanoic acid
CID 18072403

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid (CID 154649835) is 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid is O=C(O)CCC(=O)n1nc(C(=O)Nc2ccc(F)cc2Cl)c(Br)c1Cl.
What is the InChIKey of 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The InChIKey is FYOWIUNBNYLJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrCl2FN3O4/c15-11-12(14(25)19-8-2-1-6(18)5-7(8)16)20-21(13(11)17)9(22)3-4-10(23)24/h1-2,5H,3-4H2,(H,19,25)(H,23,24).
What are the key properties of 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid has a molecular weight of 453.05 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 154649835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).