[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate

C13H12BrN3O3 — CID 71823666

IUPAC[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2Br)n[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-8-6-11(17-16-8)15-12(18)7-20-13(19)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyPYNJVHNPEBTRJI-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.28
Rot. Bonds4

About [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate

[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate (PubChem CID 71823666) has the molecular formula C13H12BrN3O3 and a molecular weight of 338.16 g/mol. Its IUPAC name is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
PubChem CID71823666
Molecular FormulaC13H12BrN3O3
Molecular Weight338.16 g/mol
Exact Mass337.01
IUPAC Name[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
SMILESCc1cc(NC(=O)COC(=O)c2ccccc2Br)n[nH]1
InChIInChI=1S/C13H12BrN3O3/c1-8-6-11(17-16-8)15-12(18)7-20-13(19)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyPYNJVHNPEBTRJI-UHFFFAOYSA-N
XLogP2.28
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-ethylbenzoate
CID 46860569
N-(5-methyl-1H-pyrazol-3-yl)-2-phenoxyacetamide
CID 47148567
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 7775273
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 46860573
[2-oxo-2-(propan-2-ylamino)ethyl] 2-bromobenzoate
CID 2416256
2-bromo-N-(5-propyl-1H-pyrazol-3-yl)benzamide
CID 113233987
[2-(2-benzoylanilino)-2-oxoethyl] 2-bromobenzoate
CID 4664729
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] 2-bromobenzoate
CID 16539773
N-(5-methyl-1H-pyrazol-3-yl)-3-oxo-3-phenylpropanamide
CID 110463355
[2-(2-bromoanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520073

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate (CID 71823666) is [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate is Cc1cc(NC(=O)COC(=O)c2ccccc2Br)n[nH]1.
What is the InChIKey of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate?
The InChIKey is PYNJVHNPEBTRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3/c1-8-6-11(17-16-8)15-12(18)7-20-13(19)9-4-2-3-5-10(9)14/h2-6H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate?
[2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate has a molecular weight of 338.16 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 71823666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).