ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C24H18F6N4O4 — CID 157465279

IUPACethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2.C11H7F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h3-8H,2H2,1H3;1-6H,(H,17,18)
InChIKeyBUKAFCUADQWFDA-UHFFFAOYSA-N
MW540.42 g/mol
LogP5.66
Rot. Bonds5

About ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid

ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 157465279) has the molecular formula C24H18F6N4O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Nameethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID157465279
Molecular FormulaC24H18F6N4O4
Molecular Weight540.42 g/mol
Exact Mass540.12
IUPAC Nameethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIInChI=1S/C13H11F3N2O2.C11H7F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h3-8H,2H2,1H3;1-6H,(H,17,18)
InChIKeyBUKAFCUADQWFDA-UHFFFAOYSA-N
XLogP5.66
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.42
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 157465279) is ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCOC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F.O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is BUKAFCUADQWFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O2.C11H7F3N2O2/c1-2-20-12(19)10-8-17-18(11(10)13(14,15)16)9-6-4-3-5-7-9;12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h3-8H,2H2,1H3;1-6H,(H,17,18).
What are the key properties of ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 540.42 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylate;1-phenyl-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 157465279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).