ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

C9H10BrF3N2O2 — CID 122171230

IUPACethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)cnn1CCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O2/c1-2-17-8(16)7-6(10)5-14-15(7)4-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyYVORRUXXHUOMFY-UHFFFAOYSA-N
MW315.09 g/mol
LogP2.77
Rot. Bonds4

About ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate

ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (PubChem CID 122171230) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
PubChem CID122171230
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Nameethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(Br)cnn1CCC(F)(F)F
InChIInChI=1S/C9H10BrF3N2O2/c1-2-17-8(16)7-6(10)5-14-15(7)4-3-9(11,12)13/h5H,2-4H2,1H3
InChIKeyYVORRUXXHUOMFY-UHFFFAOYSA-N
XLogP2.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-bromo-1-butylpyrazole-5-carboxylate
CID 122171224
ethyl 4-bromo-1-[(2S)-butan-2-yl]pyrazole-5-carboxylate
CID 121300379
methyl 4-bromo-1-(2-fluoroethyl)pyrazole-5-carboxylate
CID 86208035
ethyl 5-(aminomethyl)-1-(3,3,3-trifluoropropyl)triazole-4-carboxylate
CID 103111110
5-methyl-1-(3,3,3-trifluoropropyl)pyrazole-4-carboxamide
CID 175848661
2-amino-1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-methylpropan-1-one
CID 114668734
(4-bromo-1-propylpyrazol-5-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 115804628
1-(4-bromo-1-propylpyrazol-5-yl)-2-ethoxy-2-methylpropan-1-one
CID 114642631
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2-(2,2,2-trifluoroethylamino)ethanone
CID 114670104
1-[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-2,2-dimethylbutan-1-one
CID 115806154
(4-bromo-1-propylpyrazol-5-yl)-(2,6-dimethylphenyl)methanone
CID 114026886
3-amino-1-(4-bromo-1-ethylpyrazol-5-yl)-3-methylbutan-1-one
CID 114669734

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate (CID 122171230) is ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is CCOC(=O)c1c(Br)cnn1CCC(F)(F)F.
What is the InChIKey of ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
The InChIKey is YVORRUXXHUOMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c1-2-17-8(16)7-6(10)5-14-15(7)4-3-9(11,12)13/h5H,2-4H2,1H3.
What are the key properties of ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate?
ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate has a molecular weight of 315.09 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-bromo-1-(3,3,3-trifluoropropyl)pyrazole-5-carboxylate is sourced from PubChem (CID 122171230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).