ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid

C30H30F6N4O4 — CID 175870414

IUPACethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(CCc2ccccc2C(F)(F)F)[nH]n1.CCn1nc(CCc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/2C15H15F3N2O2/c1-2-22-14(21)13-9-11(19-20-13)8-7-10-5-3-4-6-12(10)15(16,17)18;1-2-20-13(14(21)22)9-11(19-20)8-7-10-5-3-4-6-12(10)15(16,17)18/h3-6,9H,2,7-8H2,1H3,(H,19,20);3-6,9H,2,7-8H2,1H3,(H,21,22)
InChIKeyUTLLXRWERYLEKL-UHFFFAOYSA-N
MW624.58 g/mol
LogP6.80
Rot. Bonds10

About ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid

ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid (PubChem CID 175870414) has the molecular formula C30H30F6N4O4 and a molecular weight of 624.58 g/mol. Its IUPAC name is ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Nameethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
PubChem CID175870414
Molecular FormulaC30H30F6N4O4
Molecular Weight624.58 g/mol
Exact Mass624.22
IUPAC Nameethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid
SMILESCCOC(=O)c1cc(CCc2ccccc2C(F)(F)F)[nH]n1.CCn1nc(CCc2ccccc2C(F)(F)F)cc1C(=O)O
InChIInChI=1S/2C15H15F3N2O2/c1-2-22-14(21)13-9-11(19-20-13)8-7-10-5-3-4-6-12(10)15(16,17)18;1-2-20-13(14(21)22)9-11(19-20)8-7-10-5-3-4-6-12(10)15(16,17)18/h3-6,9H,2,7-8H2,1H3,(H,19,20);3-6,9H,2,7-8H2,1H3,(H,21,22)
InChIKeyUTLLXRWERYLEKL-UHFFFAOYSA-N
XLogP6.80
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.58
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid?
The IUPAC name of ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid (CID 175870414) is ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid?
The canonical SMILES for ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid is CCOC(=O)c1cc(CCc2ccccc2C(F)(F)F)[nH]n1.CCn1nc(CCc2ccccc2C(F)(F)F)cc1C(=O)O.
What is the InChIKey of ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid?
The InChIKey is UTLLXRWERYLEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15F3N2O2/c1-2-22-14(21)13-9-11(19-20-13)8-7-10-5-3-4-6-12(10)15(16,17)18;1-2-20-13(14(21)22)9-11(19-20)8-7-10-5-3-4-6-12(10)15(16,17)18/h3-6,9H,2,7-8H2,1H3,(H,19,20);3-6,9H,2,7-8H2,1H3,(H,21,22).
What are the key properties of ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid?
ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid has a molecular weight of 624.58 g/mol, XLogP of 6.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[2-(trifluoromethyl)phenyl]ethyl]-1H-pyrazole-3-carboxylate;1-ethyl-3-[2-[2-(trifluoromethyl)phenyl]ethyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 175870414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).