3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid

C17H18F3N3O2 — CID 122046280

IUPAC3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H18F3N3O2/c1-16(15(24)25)6-7-23(10-16)9-12-8-21-22-14(12)11-2-4-13(5-3-11)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)(H,24,25)
InChIKeyWEFIPDHBFRRGFU-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.39
Rot. Bonds4

About 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid

3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 122046280) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID122046280
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C17H18F3N3O2/c1-16(15(24)25)6-7-23(10-16)9-12-8-21-22-14(12)11-2-4-13(5-3-11)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)(H,24,25)
InChIKeyWEFIPDHBFRRGFU-UHFFFAOYSA-N
XLogP3.39
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid (CID 122046280) is 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(Cc2cn[nH]c2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WEFIPDHBFRRGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-16(15(24)25)6-7-23(10-16)9-12-8-21-22-14(12)11-2-4-13(5-3-11)17(18,19)20/h2-5,8H,6-7,9-10H2,1H3,(H,21,22)(H,24,25).
What are the key properties of 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid?
3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122046280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).