bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid

C45H36Br6Cl2FN9O12 — CID 159481987

IUPACbis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(F)c1
InChIInChI=1S/2C15H12Br2ClN3O4.C15H12Br2FN3O4/c3*1-7-2-3-9(8(18)6-7)19-15(25)13-12(16)14(17)21(20-13)10(22)4-5-11(23)24/h3*2-3,6H,4-5H2,1H3,(H,19,25)(H,23,24)
InChIKeyLXCQCCPSVVPJTD-UHFFFAOYSA-N
MW1464.16 g/mol
LogP11.87
Rot. Bonds15

About bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid

bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid (PubChem CID 159481987) has the molecular formula C45H36Br6Cl2FN9O12 and a molecular weight of 1464.16 g/mol. Its IUPAC name is bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Namebis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
PubChem CID159481987
Molecular FormulaC45H36Br6Cl2FN9O12
Molecular Weight1464.16 g/mol
Exact Mass1456.69
IUPAC Namebis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
SMILESCc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(F)c1
InChIInChI=1S/2C15H12Br2ClN3O4.C15H12Br2FN3O4/c3*1-7-2-3-9(8(18)6-7)19-15(25)13-12(16)14(17)21(20-13)10(22)4-5-11(23)24/h3*2-3,6H,4-5H2,1H3,(H,19,25)(H,23,24)
InChIKeyLXCQCCPSVVPJTD-UHFFFAOYSA-N
XLogP11.87
TPSA303.87 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.16
LogP ≤ 511.87
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The IUPAC name of bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid (CID 159481987) is bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid.
What is the SMILES notation for bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The canonical SMILES for bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid is Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(Cl)c1.Cc1ccc(NC(=O)c2nn(C(=O)CCC(=O)O)c(Br)c2Br)c(F)c1.
What is the InChIKey of bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
The InChIKey is LXCQCCPSVVPJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H12Br2ClN3O4.C15H12Br2FN3O4/c3*1-7-2-3-9(8(18)6-7)19-15(25)13-12(16)14(17)21(20-13)10(22)4-5-11(23)24/h3*2-3,6H,4-5H2,1H3,(H,19,25)(H,23,24).
What are the key properties of bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid?
bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid has a molecular weight of 1464.16 g/mol, XLogP of 11.87, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[4,5-dibromo-3-[(2-chloro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid);4-[4,5-dibromo-3-[(2-fluoro-4-methylphenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid is sourced from PubChem (CID 159481987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).