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

C17H18F3N3O2 — CID 122045491

IUPAC(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-10-2-4-11(5-3-10)15-12(6-21-22-15)7-23-8-13(16(24)25)14(9-23)17(18,19)20/h2-6,13-14H,7-9H2,1H3,(H,21,22)(H,24,25)/t13-,14-/m1/s1
InChIKeyGEWRCQIACFKPLP-ZIAGYGMSSA-N
MW353.34 g/mol
LogP3.08
Rot. Bonds4

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

(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 122045491) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID122045491
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1ccc(-c2[nH]ncc2CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C17H18F3N3O2/c1-10-2-4-11(5-3-10)15-12(6-21-22-15)7-23-8-13(16(24)25)14(9-23)17(18,19)20/h2-6,13-14H,7-9H2,1H3,(H,21,22)(H,24,25)/t13-,14-/m1/s1
InChIKeyGEWRCQIACFKPLP-ZIAGYGMSSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 122045491) is (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1ccc(-c2[nH]ncc2CN2C[C@@H](C(F)(F)F)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GEWRCQIACFKPLP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10-2-4-11(5-3-10)15-12(6-21-22-15)7-23-8-13(16(24)25)14(9-23)17(18,19)20/h2-6,13-14H,7-9H2,1H3,(H,21,22)(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122045491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).