1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

C12H8Br2FN3O3 — CID 19502515

IUPAC1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H8Br2FN3O3/c13-8-1-7(15)2-9(14)11(8)17-10(19)5-18-4-6(3-16-18)12(20)21/h1-4H,5H2,(H,17,19)(H,20,21)
InChIKeyNIWJMDKXASCXQJ-UHFFFAOYSA-N
MW421.02 g/mol
LogP2.88
Rot. Bonds4

About 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502515) has the molecular formula C12H8Br2FN3O3 and a molecular weight of 421.02 g/mol. Its IUPAC name is 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502515
Molecular FormulaC12H8Br2FN3O3
Molecular Weight421.02 g/mol
Exact Mass418.89
IUPAC Name1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1c(Br)cc(F)cc1Br
InChIInChI=1S/C12H8Br2FN3O3/c13-8-1-7(15)2-9(14)11(8)17-10(19)5-18-4-6(3-16-18)12(20)21/h1-4H,5H2,(H,17,19)(H,20,21)
InChIKeyNIWJMDKXASCXQJ-UHFFFAOYSA-N
XLogP2.88
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.02
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 43565364
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[2-[[1-[(4-bromophenyl)methyl]-5-methylpyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502836
1-[2-[2-(difluoromethoxy)-4-fluoroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502761
N-(2,6-dibromo-4-nitrophenyl)-2-(4-nitropyrazol-1-yl)acetamide
CID 19515910
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
1-[2-[[4-bromo-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502640
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502809
2-(4-chloropyrazol-1-yl)-N-(2,6-dibromo-4-nitrophenyl)acetamide
CID 19524825
2-[4-[(2,6-dibromo-4-fluorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19502914
N-(2,6-dibromo-4-nitrophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526405

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502515) is 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1c(Br)cc(F)cc1Br.
What is the InChIKey of 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is NIWJMDKXASCXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2FN3O3/c13-8-1-7(15)2-9(14)11(8)17-10(19)5-18-4-6(3-16-18)12(20)21/h1-4H,5H2,(H,17,19)(H,20,21).
What are the key properties of 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 421.02 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).