1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H18F3N3O2 — CID 115991098

IUPAC1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O2/c1-3-10-9(6-18(2)17-10)7-19-5-4-12(8-19,11(20)21)13(14,15)16/h6H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyDWTVIIABDIRTIX-UHFFFAOYSA-N
MW305.30 g/mol
LogP1.82
Rot. Bonds4

About 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 115991098) has the molecular formula C13H18F3N3O2 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID115991098
Molecular FormulaC13H18F3N3O2
Molecular Weight305.30 g/mol
Exact Mass305.14
IUPAC Name1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C13H18F3N3O2/c1-3-10-9(6-18(2)17-10)7-19-5-4-12(8-19,11(20)21)13(14,15)16/h6H,3-5,7-8H2,1-2H3,(H,20,21)
InChIKeyDWTVIIABDIRTIX-UHFFFAOYSA-N
XLogP1.82
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 115991098) is 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CCc1nn(C)cc1CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DWTVIIABDIRTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O2/c1-3-10-9(6-18(2)17-10)7-19-5-4-12(8-19,11(20)21)13(14,15)16/h6H,3-5,7-8H2,1-2H3,(H,20,21).
What are the key properties of 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115991098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).