(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C16H16F3N3O2 — CID 120954532

IUPAC(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccn(-c3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-10-21(9-13(14)15(23)24)8-11-6-7-22(20-11)12-4-2-1-3-5-12/h1-7,13-14H,8-10H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyBQMBQNWYJIXDIO-ZIAGYGMSSA-N
MW339.32 g/mol
LogP2.57
Rot. Bonds4

About (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120954532) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120954532
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccn(-c3ccccc3)n2)C[C@H]1C(F)(F)F
InChIInChI=1S/C16H16F3N3O2/c17-16(18,19)14-10-21(9-13(14)15(23)24)8-11-6-7-22(20-11)12-4-2-1-3-5-12/h1-7,13-14H,8-10H2,(H,23,24)/t13-,14-/m1/s1
InChIKeyBQMBQNWYJIXDIO-ZIAGYGMSSA-N
XLogP2.57
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120954532) is (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccn(-c3ccccc3)n2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BQMBQNWYJIXDIO-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c17-16(18,19)14-10-21(9-13(14)15(23)24)8-11-6-7-22(20-11)12-4-2-1-3-5-12/h1-7,13-14H,8-10H2,(H,23,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 339.32 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(1-phenylpyrazol-3-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120954532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).