1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

C12H10BrN3O3 — CID 43565364

IUPAC1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1cccc(Br)c1
InChIInChI=1S/C12H10BrN3O3/c13-9-2-1-3-10(4-9)15-11(17)7-16-6-8(5-14-16)12(18)19/h1-6H,7H2,(H,15,17)(H,18,19)
InChIKeyUTVHDKZEKNZRJC-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.98
Rot. Bonds4

About 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 43565364) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID43565364
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1cccc(Br)c1
InChIInChI=1S/C12H10BrN3O3/c13-9-2-1-3-10(4-9)15-11(17)7-16-6-8(5-14-16)12(18)19/h1-6H,7H2,(H,15,17)(H,18,19)
InChIKeyUTVHDKZEKNZRJC-UHFFFAOYSA-N
XLogP1.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.98
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
2-[4-(aminomethyl)pyrazol-1-yl]-N-(3-bromophenyl)acetamide
CID 55168361
1-[2-(3-bromoanilino)-2-oxoethyl]triazole-4-carboxylic acid
CID 62059614
2-(4-bromopyrazol-1-yl)-N-(3-methylphenyl)acetamide
CID 60865505
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
1-[2-(4-acetylanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502529
2-(azepan-1-yl)-N-(3-bromophenyl)acetamide
CID 2958639
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
ethyl 1-[2-(3-methylanilino)-2-oxoethyl]pyrazole-4-carboxylate
CID 81495449
1-[2-(2,6-dibromo-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502515
N-(3-bromophenyl)-2-(4-formyltriazol-1-yl)acetamide
CID 66216003
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid (CID 43565364) is 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is UTVHDKZEKNZRJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c13-9-2-1-3-10(4-9)15-11(17)7-16-6-8(5-14-16)12(18)19/h1-6H,7H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 324.13 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromoanilino)-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 43565364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).