ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate

C12H10F3N3O2 — CID 122653827

IUPACethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C12H10F3N3O2/c1-2-20-11(19)9-6-8(17-18-9)10-7(12(13,14)15)4-3-5-16-10/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFXSMDJCDQFVMMS-UHFFFAOYSA-N
MW285.23 g/mol
LogP2.67
Rot. Bonds3

About ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate

ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate (PubChem CID 122653827) has the molecular formula C12H10F3N3O2 and a molecular weight of 285.23 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate
PubChem CID122653827
Molecular FormulaC12H10F3N3O2
Molecular Weight285.23 g/mol
Exact Mass285.07
IUPAC Nameethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ncccc2C(F)(F)F)n[nH]1
InChIInChI=1S/C12H10F3N3O2/c1-2-20-11(19)9-6-8(17-18-9)10-7(12(13,14)15)4-3-5-16-10/h3-6H,2H2,1H3,(H,17,18)
InChIKeyFXSMDJCDQFVMMS-UHFFFAOYSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate (CID 122653827) is ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ncccc2C(F)(F)F)n[nH]1.
What is the InChIKey of ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate?
The InChIKey is FXSMDJCDQFVMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O2/c1-2-20-11(19)9-6-8(17-18-9)10-7(12(13,14)15)4-3-5-16-10/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate?
ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate has a molecular weight of 285.23 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethyl)-2-pyridinyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 122653827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).