2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

C13H14BrN3O2 — CID 79583511

IUPAC2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(Nc2cccc(Br)c2)C(=O)O)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-8-11(7-15-17(8)2)12(13(18)19)16-10-5-3-4-9(14)6-10/h3-7,12,16H,1-2H3,(H,18,19)
InChIKeyHKRGKBFEOHJBFA-UHFFFAOYSA-N
MW324.18 g/mol
LogP2.73
Rot. Bonds4

About 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid

2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (PubChem CID 79583511) has the molecular formula C13H14BrN3O2 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
PubChem CID79583511
Molecular FormulaC13H14BrN3O2
Molecular Weight324.18 g/mol
Exact Mass323.03
IUPAC Name2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
SMILESCc1c(C(Nc2cccc(Br)c2)C(=O)O)cnn1C
InChIInChI=1S/C13H14BrN3O2/c1-8-11(7-15-17(8)2)12(13(18)19)16-10-5-3-4-9(14)6-10/h3-7,12,16H,1-2H3,(H,18,19)
InChIKeyHKRGKBFEOHJBFA-UHFFFAOYSA-N
XLogP2.73
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate
CID 79570015
2-anilino-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79584167
2-(3-bromoanilino)-2-(2-methylphenyl)acetic acid
CID 54890917
2-anilino-2-(1,5-dimethylpyrazol-4-yl)acetamide
CID 79583885
2-(3-bromoanilino)-2-(3,4-dimethylphenyl)acetic acid
CID 60993854
2-(3-bromoanilino)-2-(3-ethylimidazol-4-yl)acetic acid
CID 66135751
2-(3-bromoanilino)-2-pyridin-3-ylacetic acid
CID 54890309
2-(3-bromoanilino)-2-(2-ethoxyphenyl)acetic acid
CID 60992710
N-(3-bromophenyl)-1,5-dimethylpyrazol-4-amine
CID 115049456
2-(3-bromoanilino)-2-(3-hydroxyphenyl)acetic acid
CID 54890261
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215
2-(1,5-dimethylpyrazol-4-yl)-2-(3-fluoro-5-methylanilino)acetamide
CID 79583974

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The IUPAC name of 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid (CID 79583511) is 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The canonical SMILES for 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is Cc1c(C(Nc2cccc(Br)c2)C(=O)O)cnn1C.
What is the InChIKey of 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
The InChIKey is HKRGKBFEOHJBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2/c1-8-11(7-15-17(8)2)12(13(18)19)16-10-5-3-4-9(14)6-10/h3-7,12,16H,1-2H3,(H,18,19).
What are the key properties of 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid?
2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid has a molecular weight of 324.18 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid is sourced from PubChem (CID 79583511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).