ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate

C14H14F3N3O2 — CID 10710291

IUPACethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1C
InChIInChI=1S/C14H14F3N3O2/c1-3-22-13(21)11-8(2)19-20-12(11)18-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20)
InChIKeyIPZYLHAYKHYFGF-UHFFFAOYSA-N
MW313.28 g/mol
LogP3.66
Rot. Bonds4

About ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate (PubChem CID 10710291) has the molecular formula C14H14F3N3O2 and a molecular weight of 313.28 g/mol. Its IUPAC name is ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate
PubChem CID10710291
Molecular FormulaC14H14F3N3O2
Molecular Weight313.28 g/mol
Exact Mass313.10
IUPAC Nameethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1C
InChIInChI=1S/C14H14F3N3O2/c1-3-22-13(21)11-8(2)19-20-12(11)18-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20)
InChIKeyIPZYLHAYKHYFGF-UHFFFAOYSA-N
XLogP3.66
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.28
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate (CID 10710291) is ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(Nc2ccc(C(F)(F)F)cc2)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate?
The InChIKey is IPZYLHAYKHYFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O2/c1-3-22-13(21)11-8(2)19-20-12(11)18-10-6-4-9(5-7-10)14(15,16)17/h4-7H,3H2,1-2H3,(H2,18,19,20).
What are the key properties of ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate has a molecular weight of 313.28 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-[4-(trifluoromethyl)anilino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 10710291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).