ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

C21H19BrF3N5O3 — CID 19519701

IUPACethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C21H19BrF3N5O3/c1-2-33-20(32)14-10-26-30(13-6-4-3-5-7-13)19(14)27-15(31)11-29-17(12-8-9-12)16(22)18(28-29)21(23,24)25/h3-7,10,12H,2,8-9,11H2,1H3,(H,27,31)
InChIKeyJKYAYCXOBOSGJL-UHFFFAOYSA-N
MW526.31 g/mol
LogP4.54
Rot. Bonds7

About ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate

ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (PubChem CID 19519701) has the molecular formula C21H19BrF3N5O3 and a molecular weight of 526.31 g/mol. Its IUPAC name is ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
PubChem CID19519701
Molecular FormulaC21H19BrF3N5O3
Molecular Weight526.31 g/mol
Exact Mass525.06
IUPAC Nameethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1
InChIInChI=1S/C21H19BrF3N5O3/c1-2-33-20(32)14-10-26-30(13-6-4-3-5-7-13)19(14)27-15(31)11-29-17(12-8-9-12)16(22)18(28-29)21(23,24)25/h3-7,10,12H,2,8-9,11H2,1H3,(H,27,31)
InChIKeyJKYAYCXOBOSGJL-UHFFFAOYSA-N
XLogP4.54
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.31
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate (CID 19519701) is ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1NC(=O)Cn1nc(C(F)(F)F)c(Br)c1C1CC1.
What is the InChIKey of ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
The InChIKey is JKYAYCXOBOSGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrF3N5O3/c1-2-33-20(32)14-10-26-30(13-6-4-3-5-7-13)19(14)27-15(31)11-29-17(12-8-9-12)16(22)18(28-29)21(23,24)25/h3-7,10,12H,2,8-9,11H2,1H3,(H,27,31).
What are the key properties of ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate has a molecular weight of 526.31 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 19519701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).