4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid

C14H11Br2F2N3O4 — CID 170083983

IUPAC4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)n1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Br
InChIInChI=1S/C14H11Br2F2N3O4/c15-11-12(14(25)19-8-2-1-6(17)5-7(8)18)20-21(13(11)16)9(22)3-4-10(23)24/h1-2,5,9,22H,3-4H2,(H,19,25)(H,23,24)
InChIKeyDVCLWALUJRJSQX-UHFFFAOYSA-N
MW483.06 g/mol
LogP3.29
Rot. Bonds6

About 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid

4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid (PubChem CID 170083983) has the molecular formula C14H11Br2F2N3O4 and a molecular weight of 483.06 g/mol. Its IUPAC name is 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid
PubChem CID170083983
Molecular FormulaC14H11Br2F2N3O4
Molecular Weight483.06 g/mol
Exact Mass480.91
IUPAC Name4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid
SMILESO=C(O)CCC(O)n1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Br
InChIInChI=1S/C14H11Br2F2N3O4/c15-11-12(14(25)19-8-2-1-6(17)5-7(8)18)20-21(13(11)16)9(22)3-4-10(23)24/h1-2,5,9,22H,3-4H2,(H,19,25)(H,23,24)
InChIKeyDVCLWALUJRJSQX-UHFFFAOYSA-N
XLogP3.29
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,4-difluorophenyl)carbamoylamino]pentanedioic acid
CID 60828611
4-[4-bromo-5-chloro-3-[(2-chloro-4-fluorophenyl)carbamoyl]pyrazol-1-yl]-4-oxobutanoic acid
CID 154649835
1-N,4-N-bis(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 3596826
1-[4-bromo-3-chloro-5-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]ethyl dihydrogen phosphate
CID 154649883
4-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]butanoic acid
CID 43473485
[4-chloro-5-[(2,4-difluorophenyl)carbamoyl]triazol-2-yl]phosphonic acid
CID 154649889
4-bromo-N-(4-fluoro-2-methylphenyl)-1,5-dimethylpyrazole-3-carboxamide
CID 35591245
4-N-butan-2-yl-1-N-(2,4-difluorophenyl)benzene-1,4-dicarboxamide
CID 109044182
2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylacetic acid
CID 2732308
2-(4-bromophenyl)-N-(2,4-difluorophenyl)acetamide
CID 884138
2,6-dichloro-N-(2,4-difluorophenyl)pyridine-4-carboxamide
CID 26722050
N-(2,4-difluorophenyl)-2,5-dimethylpyrazole-3-carboxamide
CID 110685919

Frequently Asked Questions

What is the IUPAC name of 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid?
The IUPAC name of 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid (CID 170083983) is 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid.
What is the SMILES notation for 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid?
The canonical SMILES for 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid is O=C(O)CCC(O)n1nc(C(=O)Nc2ccc(F)cc2F)c(Br)c1Br.
What is the InChIKey of 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid?
The InChIKey is DVCLWALUJRJSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Br2F2N3O4/c15-11-12(14(25)19-8-2-1-6(17)5-7(8)18)20-21(13(11)16)9(22)3-4-10(23)24/h1-2,5,9,22H,3-4H2,(H,19,25)(H,23,24).
What are the key properties of 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid?
4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid has a molecular weight of 483.06 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,5-dibromo-3-[(2,4-difluorophenyl)carbamoyl]pyrazol-1-yl]-4-hydroxybutanoic acid is sourced from PubChem (CID 170083983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).