ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate

C20H16F3N3O4 — CID 53322584

IUPACethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-2-29-19(28)16-11-15(18(24)27)25-26(16)13-7-5-6-12(10-13)14-8-3-4-9-17(14)30-20(21,22)23/h3-11H,2H2,1H3,(H2,24,27)
InChIKeyNQAJNWXTVRLBIV-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.71
Rot. Bonds6

About ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate

ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate (PubChem CID 53322584) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate
PubChem CID53322584
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Nameethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H16F3N3O4/c1-2-29-19(28)16-11-15(18(24)27)25-26(16)13-7-5-6-12(10-13)14-8-3-4-9-17(14)30-20(21,22)23/h3-11H,2H2,1H3,(H2,24,27)
InChIKeyNQAJNWXTVRLBIV-UHFFFAOYSA-N
XLogP3.71
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate (CID 53322584) is ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate is CCOC(=O)c1cc(C(N)=O)nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate?
The InChIKey is NQAJNWXTVRLBIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-2-29-19(28)16-11-15(18(24)27)25-26(16)13-7-5-6-12(10-13)14-8-3-4-9-17(14)30-20(21,22)23/h3-11H,2H2,1H3,(H2,24,27).
What are the key properties of ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate?
ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-carbamoyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylate is sourced from PubChem (CID 53322584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).