1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C15H20F3N3O3 — CID 119257334

IUPAC1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N3O3/c1-13(2,3)21-10(15(16,17)18)9(7-19-21)11(22)20-6-5-14(4,8-20)12(23)24/h7H,5-6,8H2,1-4H3,(H,23,24)
InChIKeyKHSDETMULCKBMP-UHFFFAOYSA-N
MW347.34 g/mol
LogP2.59
Rot. Bonds2

About 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257334) has the molecular formula C15H20F3N3O3 and a molecular weight of 347.34 g/mol. Its IUPAC name is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257334
Molecular FormulaC15H20F3N3O3
Molecular Weight347.34 g/mol
Exact Mass347.15
IUPAC Name1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1
InChIInChI=1S/C15H20F3N3O3/c1-13(2,3)21-10(15(16,17)18)9(7-19-21)11(22)20-6-5-14(4,8-20)12(23)24/h7H,5-6,8H2,1-4H3,(H,23,24)
InChIKeyKHSDETMULCKBMP-UHFFFAOYSA-N
XLogP2.59
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257334) is 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2cnn(C(C)(C)C)c2C(F)(F)F)C1.
What is the InChIKey of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KHSDETMULCKBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3/c1-13(2,3)21-10(15(16,17)18)9(7-19-21)11(22)20-6-5-14(4,8-20)12(23)24/h7H,5-6,8H2,1-4H3,(H,23,24).
What are the key properties of 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-tert-butyl-5-(trifluoromethyl)pyrazole-4-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).