ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

C20H17F3N2O2 — CID 58907078

IUPACethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c1-2-27-19(26)18-12-17(15-8-10-16(11-9-15)20(21,22)23)24-25(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyMXXIHFJAEKSZSS-UHFFFAOYSA-N
MW374.36 g/mol
LogP4.79
Rot. Bonds5

About ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate

ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (PubChem CID 58907078) has the molecular formula C20H17F3N2O2 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
PubChem CID58907078
Molecular FormulaC20H17F3N2O2
Molecular Weight374.36 g/mol
Exact Mass374.12
IUPAC Nameethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O2/c1-2-27-19(26)18-12-17(15-8-10-16(11-9-15)20(21,22)23)24-25(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3
InChIKeyMXXIHFJAEKSZSS-UHFFFAOYSA-N
XLogP4.79
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate (CID 58907078) is ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(C(F)(F)F)cc2)nn1Cc1ccccc1.
What is the InChIKey of ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
The InChIKey is MXXIHFJAEKSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2/c1-2-27-19(26)18-12-17(15-8-10-16(11-9-15)20(21,22)23)24-25(18)13-14-6-4-3-5-7-14/h3-12H,2,13H2,1H3.
What are the key properties of ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate?
ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 58907078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).