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Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C11H9F5N4O2 — CID 176658935

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccn(C(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C11H9F5N4O2/c1-2-22-9(21)6-5-17-20(8(6)11(14,15)16)7-3-4-19(18-7)10(12)13/h3-5,10H,2H2,1H3
InChIKeyVJLFFLOZVIWMQD-UHFFFAOYSA-N
MW324.21 g/mol
LogP2.66
Rot. Bonds4

About Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate

Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 176658935) has the molecular formula C11H9F5N4O2 and a molecular weight of 324.21 g/mol. Its IUPAC name is ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID176658935
Molecular FormulaC11H9F5N4O2
Molecular Weight324.21 g/mol
Exact Mass324.06
IUPAC Nameethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccn(C(F)F)n2)c1C(F)(F)F
InChIInChI=1S/C11H9F5N4O2/c1-2-22-9(21)6-5-17-20(8(6)11(14,15)16)7-3-4-19(18-7)10(12)13/h3-5,10H,2H2,1H3
InChIKeyVJLFFLOZVIWMQD-UHFFFAOYSA-N
XLogP2.66
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.21
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 176658935) is ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccn(C(F)F)n2)c1C(F)(F)F.
What is the InChIKey of Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is VJLFFLOZVIWMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N4O2/c1-2-22-9(21)6-5-17-20(8(6)11(14,15)16)7-3-4-19(18-7)10(12)13/h3-5,10H,2H2,1H3.
What are the key properties of Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 324.21 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-[1-(difluoromethyl)pyrazol-3-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 176658935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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