(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

C15H16ClN3O3 — CID 135117897

IUPAC(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H16ClN3O3/c16-11-2-1-3-12(4-11)19-8-10(6-17-19)7-18-9-13(20)5-14(18)15(21)22/h1-4,6,8,13-14,20H,5,7,9H2,(H,21,22)/t13-,14+/m1/s1
InChIKeyXCBHEOGUXXXKHK-KGLIPLIRSA-N
MW321.76 g/mol
LogP1.55
Rot. Bonds4

About (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 135117897) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID135117897
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Name(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnn(-c2cccc(Cl)c2)c1
InChIInChI=1S/C15H16ClN3O3/c16-11-2-1-3-12(4-11)19-8-10(6-17-19)7-18-9-13(20)5-14(18)15(21)22/h1-4,6,8,13-14,20H,5,7,9H2,(H,21,22)/t13-,14+/m1/s1
InChIKeyXCBHEOGUXXXKHK-KGLIPLIRSA-N
XLogP1.55
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-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 (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 135117897) is (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1Cc1cnn(-c2cccc(Cl)c2)c1.
What is the InChIKey of (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is XCBHEOGUXXXKHK-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c16-11-2-1-3-12(4-11)19-8-10(6-17-19)7-18-9-13(20)5-14(18)15(21)22/h1-4,6,8,13-14,20H,5,7,9H2,(H,21,22)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 321.76 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[[1-(3-chlorophenyl)pyrazol-4-yl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135117897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).