2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C10H12F3N3O3 — CID 144505222

IUPAC2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCCc1c(C(=O)NC)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-3-5-7(9(19)14-2)8(10(11,12)13)15-16(5)4-6(17)18/h3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNEJOBQQDRIOXFR-UHFFFAOYSA-N
MW279.22 g/mol
LogP0.91
Rot. Bonds4

About 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 144505222) has the molecular formula C10H12F3N3O3 and a molecular weight of 279.22 g/mol. Its IUPAC name is 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID144505222
Molecular FormulaC10H12F3N3O3
Molecular Weight279.22 g/mol
Exact Mass279.08
IUPAC Name2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCCc1c(C(=O)NC)c(C(F)(F)F)nn1CC(=O)O
InChIInChI=1S/C10H12F3N3O3/c1-3-5-7(9(19)14-2)8(10(11,12)13)15-16(5)4-6(17)18/h3-4H2,1-2H3,(H,14,19)(H,17,18)
InChIKeyNEJOBQQDRIOXFR-UHFFFAOYSA-N
XLogP0.91
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 144505222) is 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is CCc1c(C(=O)NC)c(C(F)(F)F)nn1CC(=O)O.
What is the InChIKey of 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is NEJOBQQDRIOXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3/c1-3-5-7(9(19)14-2)8(10(11,12)13)15-16(5)4-6(17)18/h3-4H2,1-2H3,(H,14,19)(H,17,18).
What are the key properties of 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 279.22 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-ethyl-4-(methylcarbamoyl)-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 144505222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).