(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

C13H16F3N3O3 — CID 122112080

IUPAC(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-3-19-6-9(10(17-19)13(14,15)16)11(20)18-4-7(2)8(5-18)12(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyYMYWSWHZLIGFRH-HTQZYQBOSA-N
MW319.28 g/mol
LogP1.71
Rot. Bonds3

About (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112080) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112080
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCn1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C(F)(F)F)n1
InChIInChI=1S/C13H16F3N3O3/c1-3-19-6-9(10(17-19)13(14,15)16)11(20)18-4-7(2)8(5-18)12(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)/t7-,8-/m1/s1
InChIKeyYMYWSWHZLIGFRH-HTQZYQBOSA-N
XLogP1.71
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112080) is (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is CCn1cc(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C(F)(F)F)n1.
What is the InChIKey of (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YMYWSWHZLIGFRH-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-3-19-6-9(10(17-19)13(14,15)16)11(20)18-4-7(2)8(5-18)12(21)22/h6-8H,3-5H2,1-2H3,(H,21,22)/t7-,8-/m1/s1.
What are the key properties of (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 319.28 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[1-ethyl-3-(trifluoromethyl)pyrazole-4-carbonyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).