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

C29H28F6N4O4 — CID 175889472

IUPACethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)[nH]n1.CCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C15H15F3N2O2.C14H13F3N2O2/c1-3-22-14(21)13-9-12(20(2)19-13)8-10-4-6-11(7-5-10)15(16,17)18;1-2-21-13(20)12-8-11(18-19-12)7-9-3-5-10(6-4-9)14(15,16)17/h4-7,9H,3,8H2,1-2H3;3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyYYKQTRRVYNIWQK-UHFFFAOYSA-N
MW610.56 g/mol
LogP6.40
Rot. Bonds8

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

ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate (PubChem CID 175889472) has the molecular formula C29H28F6N4O4 and a molecular weight of 610.56 g/mol. Its IUPAC name is ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate
PubChem CID175889472
Molecular FormulaC29H28F6N4O4
Molecular Weight610.56 g/mol
Exact Mass610.20
IUPAC Nameethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)[nH]n1.CCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C)n1
InChIInChI=1S/C15H15F3N2O2.C14H13F3N2O2/c1-3-22-14(21)13-9-12(20(2)19-13)8-10-4-6-11(7-5-10)15(16,17)18;1-2-21-13(20)12-8-11(18-19-12)7-9-3-5-10(6-4-9)14(15,16)17/h4-7,9H,3,8H2,1-2H3;3-6,8H,2,7H2,1H3,(H,18,19)
InChIKeyYYKQTRRVYNIWQK-UHFFFAOYSA-N
XLogP6.40
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate (CID 175889472) is ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)[nH]n1.CCOC(=O)c1cc(Cc2ccc(C(F)(F)F)cc2)n(C)n1.
What is the InChIKey of ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate?
The InChIKey is YYKQTRRVYNIWQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2.C14H13F3N2O2/c1-3-22-14(21)13-9-12(20(2)19-13)8-10-4-6-11(7-5-10)15(16,17)18;1-2-21-13(20)12-8-11(18-19-12)7-9-3-5-10(6-4-9)14(15,16)17/h4-7,9H,3,8H2,1-2H3;3-6,8H,2,7H2,1H3,(H,18,19).
What are the key properties of ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate?
ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate has a molecular weight of 610.56 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate;ethyl 5-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 175889472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).