ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H12F3N3O2 — CID 63235246

IUPACethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)ccn2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-3-21-12(20)9-7-18-19(11(9)13(14,15)16)10-6-8(2)4-5-17-10/h4-7H,3H2,1-2H3
InChIKeyWLCFJYUICHAKAL-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.77
Rot. Bonds3

About ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 63235246) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID63235246
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC Nameethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(C)ccn2)c1C(F)(F)F
InChIInChI=1S/C13H12F3N3O2/c1-3-21-12(20)9-7-18-19(11(9)13(14,15)16)10-6-8(2)4-5-17-10/h4-7H,3H2,1-2H3
InChIKeyWLCFJYUICHAKAL-UHFFFAOYSA-N
XLogP2.77
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 63235246) is ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(C)ccn2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is WLCFJYUICHAKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-3-21-12(20)9-7-18-19(11(9)13(14,15)16)10-6-8(2)4-5-17-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-methyl-2-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 63235246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).