(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C16H17BrClN3O2 — CID 136583297

IUPAC(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O2/c17-12-3-1-11(2-4-12)14-9-20(10-15(14)16(22)23)5-6-21-8-13(18)7-19-21/h1-4,7-8,14-15H,5-6,9-10H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyKTBIYSZQXKBTRD-LSDHHAIUSA-N
MW398.69 g/mol
LogP3.10
Rot. Bonds5

About (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 136583297) has the molecular formula C16H17BrClN3O2 and a molecular weight of 398.69 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID136583297
Molecular FormulaC16H17BrClN3O2
Molecular Weight398.69 g/mol
Exact Mass397.02
IUPAC Name(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H17BrClN3O2/c17-12-3-1-11(2-4-12)14-9-20(10-15(14)16(22)23)5-6-21-8-13(18)7-19-21/h1-4,7-8,14-15H,5-6,9-10H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyKTBIYSZQXKBTRD-LSDHHAIUSA-N
XLogP3.10
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.69
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 136583297) is (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CCn2cc(Cl)cn2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KTBIYSZQXKBTRD-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H17BrClN3O2/c17-12-3-1-11(2-4-12)14-9-20(10-15(14)16(22)23)5-6-21-8-13(18)7-19-21/h1-4,7-8,14-15H,5-6,9-10H2,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 398.69 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136583297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).