3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

C12H16F3N3O3 — CID 62822102

IUPAC3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCCN(C(=O)Cn1ccc(C(F)(F)F)n1)C(C)CC(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-3-18(8(2)6-11(20)21)10(19)7-17-5-4-9(16-17)12(13,14)15/h4-5,8H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyKSTPJHBRNBAJKW-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.61
Rot. Bonds6

About 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid

3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (PubChem CID 62822102) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
PubChem CID62822102
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid
SMILESCCN(C(=O)Cn1ccc(C(F)(F)F)n1)C(C)CC(=O)O
InChIInChI=1S/C12H16F3N3O3/c1-3-18(8(2)6-11(20)21)10(19)7-17-5-4-9(16-17)12(13,14)15/h4-5,8H,3,6-7H2,1-2H3,(H,20,21)
InChIKeyKSTPJHBRNBAJKW-UHFFFAOYSA-N
XLogP1.61
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The IUPAC name of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid (CID 62822102) is 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is CCN(C(=O)Cn1ccc(C(F)(F)F)n1)C(C)CC(=O)O.
What is the InChIKey of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
The InChIKey is KSTPJHBRNBAJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-3-18(8(2)6-11(20)21)10(19)7-17-5-4-9(16-17)12(13,14)15/h4-5,8H,3,6-7H2,1-2H3,(H,20,21).
What are the key properties of 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid?
3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 62822102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).