ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate

C15H18BrN3O2 — CID 79570015

IUPACethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate
SMILESCCOC(=O)C(Nc1cccc(Br)c1)c1cnn(C)c1C
InChIInChI=1S/C15H18BrN3O2/c1-4-21-15(20)14(13-9-17-19(3)10(13)2)18-12-7-5-6-11(16)8-12/h5-9,14,18H,4H2,1-3H3
InChIKeyOZFZQRSAEAHVCG-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.21
Rot. Bonds5

About ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate

ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate (PubChem CID 79570015) has the molecular formula C15H18BrN3O2 and a molecular weight of 352.23 g/mol. Its IUPAC name is ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate
PubChem CID79570015
Molecular FormulaC15H18BrN3O2
Molecular Weight352.23 g/mol
Exact Mass351.06
IUPAC Nameethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate
SMILESCCOC(=O)C(Nc1cccc(Br)c1)c1cnn(C)c1C
InChIInChI=1S/C15H18BrN3O2/c1-4-21-15(20)14(13-9-17-19(3)10(13)2)18-12-7-5-6-11(16)8-12/h5-9,14,18H,4H2,1-3H3
InChIKeyOZFZQRSAEAHVCG-UHFFFAOYSA-N
XLogP3.21
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79583511
2-anilino-2-(1,5-dimethylpyrazol-4-yl)acetamide
CID 79583885
ethyl 2-(3-bromoanilino)-2-(4-methyl-1,3-thiazol-5-yl)acetate
CID 102766001
2-anilino-2-(1,5-dimethylpyrazol-4-yl)acetic acid
CID 79584167
methyl 2-(3-bromoanilino)-2-(3-propylimidazol-4-yl)acetate
CID 66132215
ethyl (3R)-3-(3-bromoanilino)butanoate
CID 101375260
2-(3-bromoanilino)-2-(2-ethoxyphenyl)acetic acid
CID 60992710
2-(1,5-dimethylpyrazol-4-yl)-2-(3-fluoro-5-methylanilino)acetamide
CID 79583974
N-(3-bromophenyl)-1,5-dimethylpyrazol-4-amine
CID 115049456
methyl 2-(3-bromoanilino)-2-(2-fluorophenyl)acetate
CID 60992716
methyl 2-(3-bromoanilino)-2-(2-chlorophenyl)acetate
CID 60727309
ethyl 2-(4-bromoanilino)-2-(2-methylphenyl)acetate
CID 60993848

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate (CID 79570015) is ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate is CCOC(=O)C(Nc1cccc(Br)c1)c1cnn(C)c1C.
What is the InChIKey of ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate?
The InChIKey is OZFZQRSAEAHVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3O2/c1-4-21-15(20)14(13-9-17-19(3)10(13)2)18-12-7-5-6-11(16)8-12/h5-9,14,18H,4H2,1-3H3.
What are the key properties of ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate?
ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate has a molecular weight of 352.23 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromoanilino)-2-(1,5-dimethylpyrazol-4-yl)acetate is sourced from PubChem (CID 79570015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).