3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid

C20H16F3N3O4 — CID 69064223

IUPAC3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid
SMILESCCc1c(C(N)=O)nn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C20H16F3N3O4/c1-2-13-16(18(24)27)25-26(17(13)19(28)29)12-7-5-6-11(10-12)14-8-3-4-9-15(14)30-20(21,22)23/h3-10H,2H2,1H3,(H2,24,27)(H,28,29)
InChIKeyNJVWYMVKIFPOJS-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.80
Rot. Bonds6

About 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid

3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid (PubChem CID 69064223) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid
PubChem CID69064223
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid
SMILESCCc1c(C(N)=O)nn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)c1C(=O)O
InChIInChI=1S/C20H16F3N3O4/c1-2-13-16(18(24)27)25-26(17(13)19(28)29)12-7-5-6-11(10-12)14-8-3-4-9-15(14)30-20(21,22)23/h3-10H,2H2,1H3,(H2,24,27)(H,28,29)
InChIKeyNJVWYMVKIFPOJS-UHFFFAOYSA-N
XLogP3.80
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid (CID 69064223) is 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid is CCc1c(C(N)=O)nn(-c2cccc(-c3ccccc3OC(F)(F)F)c2)c1C(=O)O.
What is the InChIKey of 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid?
The InChIKey is NJVWYMVKIFPOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c1-2-13-16(18(24)27)25-26(17(13)19(28)29)12-7-5-6-11(10-12)14-8-3-4-9-15(14)30-20(21,22)23/h3-10H,2H2,1H3,(H2,24,27)(H,28,29).
What are the key properties of 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid?
3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid has a molecular weight of 419.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-ethyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole-5-carboxylic acid is sourced from PubChem (CID 69064223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).