[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

C21H19BrClN3O4 — CID 30062265

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H19BrClN3O4/c1-13-21(14(2)26(25-13)16-6-4-3-5-7-16)24-19(27)11-30-20(28)12-29-18-9-8-15(23)10-17(18)22/h3-10H,11-12H2,1-2H3,(H,24,27)
InChIKeyVAMYJHSGYFATPM-UHFFFAOYSA-N
MW492.76 g/mol
LogP4.47
Rot. Bonds7

About [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (PubChem CID 30062265) has the molecular formula C21H19BrClN3O4 and a molecular weight of 492.76 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
PubChem CID30062265
Molecular FormulaC21H19BrClN3O4
Molecular Weight492.76 g/mol
Exact Mass491.02
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C21H19BrClN3O4/c1-13-21(14(2)26(25-13)16-6-4-3-5-7-16)24-19(27)11-30-20(28)12-29-18-9-8-15(23)10-17(18)22/h3-10H,11-12H2,1-2H3,(H,24,27)
InChIKeyVAMYJHSGYFATPM-UHFFFAOYSA-N
XLogP4.47
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 2469908
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7235654
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(5-chloro-2-methylindol-1-yl)acetate
CID 134405616
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] butanoate
CID 7796847
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-phenylpropanoate
CID 24816700
2-(4-chloro-2-fluoroanilino)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 26508445
2-(2-bromo-4,5-diethoxyphenyl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 16575362
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(furan-2-yl)acetate
CID 134405507
2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 9253778
4-O-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239640
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354810

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate (CID 30062265) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is Cc1nn(-c2ccccc2)c(C)c1NC(=O)COC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
The InChIKey is VAMYJHSGYFATPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O4/c1-13-21(14(2)26(25-13)16-6-4-3-5-7-16)24-19(27)11-30-20(28)12-29-18-9-8-15(23)10-17(18)22/h3-10H,11-12H2,1-2H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate has a molecular weight of 492.76 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate is sourced from PubChem (CID 30062265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).