5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

C13H13BrN4O3 — CID 62073502

IUPAC5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1cccn1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H13BrN4O3/c14-9-2-3-11(10(8-9)12(19)20)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21)
InChIKeyWZNOGUFLHYUIKC-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.17
Rot. Bonds5

About 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid

5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (PubChem CID 62073502) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
PubChem CID62073502
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
SMILESO=C(NCCn1cccn1)Nc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C13H13BrN4O3/c14-9-2-3-11(10(8-9)12(19)20)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21)
InChIKeyWZNOGUFLHYUIKC-UHFFFAOYSA-N
XLogP2.17
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 62535953
4-fluoro-3-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461761
1-phenyl-3-(2-pyrazol-1-ylethyl)urea
CID 110747699
3-methyl-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid
CID 61461235
1-(5-bromo-6-methyl-2-pyridinyl)-3-(2-pyrazol-1-ylethyl)urea
CID 99623557
1-naphthalen-1-yl-3-(2-pyrazol-1-ylethyl)urea
CID 19589685
5-bromo-2-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 62073329
2-[(2-amino-2-oxoethyl)carbamoylamino]-5-bromobenzoic acid
CID 62075045
2-(3-pyrazol-1-ylpropanoylamino)benzoic acid
CID 28788711
2-bromo-4-(2-pyrazol-1-ylethylamino)benzoic acid
CID 107281839
1-(5-fluoro-2-pyridinyl)-3-(2-pyrazol-1-ylethyl)urea
CID 99599215
2-[3-(2-pyrazol-1-ylethylcarbamoylamino)phenyl]acetic acid
CID 65345773

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The IUPAC name of 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid (CID 62073502) is 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The canonical SMILES for 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is O=C(NCCn1cccn1)Nc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
The InChIKey is WZNOGUFLHYUIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-9-2-3-11(10(8-9)12(19)20)17-13(21)15-5-7-18-6-1-4-16-18/h1-4,6,8H,5,7H2,(H,19,20)(H2,15,17,21).
What are the key properties of 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid?
5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid has a molecular weight of 353.18 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(2-pyrazol-1-ylethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 62073502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).