ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate

C15H15F3N2O3 — CID 58567777

IUPACethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(C)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C15H15F3N2O3/c1-4-23-15(22)12-8(2)19(3)20(14(12)21)7-9-5-10(16)13(18)11(17)6-9/h5-6H,4,7H2,1-3H3
InChIKeyYCDWAQBTQGMORS-UHFFFAOYSA-N
MW328.29 g/mol
LogP2.14
Rot. Bonds4

About ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate

ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate (PubChem CID 58567777) has the molecular formula C15H15F3N2O3 and a molecular weight of 328.29 g/mol. Its IUPAC name is ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
PubChem CID58567777
Molecular FormulaC15H15F3N2O3
Molecular Weight328.29 g/mol
Exact Mass328.10
IUPAC Nameethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)n(C)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIInChI=1S/C15H15F3N2O3/c1-4-23-15(22)12-8(2)19(3)20(14(12)21)7-9-5-10(16)13(18)11(17)6-9/h5-6H,4,7H2,1-3H3
InChIKeyYCDWAQBTQGMORS-UHFFFAOYSA-N
XLogP2.14
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate (CID 58567777) is ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1c(C)n(C)n(Cc2cc(F)c(F)c(F)c2)c1=O.
What is the InChIKey of ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is YCDWAQBTQGMORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O3/c1-4-23-15(22)12-8(2)19(3)20(14(12)21)7-9-5-10(16)13(18)11(17)6-9/h5-6H,4,7H2,1-3H3.
What are the key properties of ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate?
ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 328.29 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,5-dimethyl-3-oxo-2-[(3,4,5-trifluorophenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 58567777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).