ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

C13H13BrF3N5O3 — CID 19268377

IUPACethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C13H13BrF3N5O3/c1-4-25-12(24)6-5-18-22(3)10(6)19-11(23)8-7(14)9(13(15,16)17)21(2)20-8/h5H,4H2,1-3H3,(H,19,23)
InChIKeyHRDRWSIKIIERSE-UHFFFAOYSA-N
MW424.18 g/mol
LogP2.36
Rot. Bonds4

About ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19268377) has the molecular formula C13H13BrF3N5O3 and a molecular weight of 424.18 g/mol. Its IUPAC name is ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID19268377
Molecular FormulaC13H13BrF3N5O3
Molecular Weight424.18 g/mol
Exact Mass423.02
IUPAC Nameethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1nn(C)c(C(F)(F)F)c1Br
InChIInChI=1S/C13H13BrF3N5O3/c1-4-25-12(24)6-5-18-22(3)10(6)19-11(23)8-7(14)9(13(15,16)17)21(2)20-8/h5H,4H2,1-3H3,(H,19,23)
InChIKeyHRDRWSIKIIERSE-UHFFFAOYSA-N
XLogP2.36
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.18
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
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CID 19508632
ethyl 5-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19523225
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
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ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
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CID 19451648
ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
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ethyl 5-[(4-bromothiophene-2-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19585303
ethyl 5-[(2-bromo-3,4,5-trimethoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761505
ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
2-O-ethyl 4-O-propan-2-yl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19268188

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 19268377) is ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1nn(C)c(C(F)(F)F)c1Br.
What is the InChIKey of ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is HRDRWSIKIIERSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N5O3/c1-4-25-12(24)6-5-18-22(3)10(6)19-11(23)8-7(14)9(13(15,16)17)21(2)20-8/h5H,4H2,1-3H3,(H,19,23).
What are the key properties of ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 424.18 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-bromo-1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19268377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).