ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate

C20H19BrF3N5O3 — CID 19550193

IUPACethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C20H19BrF3N5O3/c1-3-32-19(31)14-11-25-29(13-7-5-4-6-8-13)18(14)26-15(30)9-10-28-12(2)16(21)17(27-28)20(22,23)24/h4-8,11H,3,9-10H2,1-2H3,(H,26,30)
InChIKeyYOVRSGFMQMPVEP-UHFFFAOYSA-N
MW514.30 g/mol
LogP4.36
Rot. Bonds7

About ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19550193) has the molecular formula C20H19BrF3N5O3 and a molecular weight of 514.30 g/mol. Its IUPAC name is ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
PubChem CID19550193
Molecular FormulaC20H19BrF3N5O3
Molecular Weight514.30 g/mol
Exact Mass513.06
IUPAC Nameethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C
InChIInChI=1S/C20H19BrF3N5O3/c1-3-32-19(31)14-11-25-29(13-7-5-4-6-8-13)18(14)26-15(30)9-10-28-12(2)16(21)17(27-28)20(22,23)24/h4-8,11H,3,9-10H2,1-2H3,(H,26,30)
InChIKeyYOVRSGFMQMPVEP-UHFFFAOYSA-N
XLogP4.36
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.30
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19559912
ethyl 5-[3-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19570151
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-cyano-1-phenylpyrazol-5-yl)propanamide
CID 19551877
ethyl 5-[3-(4-chloro-5-methylpyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19552325
ethyl 5-[[2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-methylpyrazole-4-carboxylate
CID 19523225
ethyl 5-(butanoylamino)-1-phenylpyrazole-4-carboxylate
CID 5054602
ethyl 5-[3-(5-methyl-3-nitropyrazol-1-yl)propanoylamino]-1-phenylpyrazole-4-carboxylate
CID 19541749
ethyl 5-(3-methylbutanoylamino)-1-phenylpyrazole-4-carboxylate
CID 4622223
ethyl 5-[[1-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]amino]-1-phenylpyrazole-4-carboxylate
CID 19267616
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-hydroxyphenyl)propanamide
CID 19550123
ethyl 5-[[2-(4-chlorophenyl)acetyl]amino]-1-phenylpyrazole-4-carboxylate
CID 5086610
3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]propanamide
CID 19550158

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate (CID 19550193) is ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)CCn1nc(C(F)(F)F)c(Br)c1C.
What is the InChIKey of ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is YOVRSGFMQMPVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrF3N5O3/c1-3-32-19(31)14-11-25-29(13-7-5-4-6-8-13)18(14)26-15(30)9-10-28-12(2)16(21)17(27-28)20(22,23)24/h4-8,11H,3,9-10H2,1-2H3,(H,26,30).
What are the key properties of ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 514.30 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propanoylamino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).