(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

C18H22BrN3O2 — CID 136583301

IUPAC(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CCN2C[C@@H](C(=O)O)[C@H](c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C18H22BrN3O2/c1-12-9-13(2)22(20-12)8-7-21-10-16(17(11-21)18(23)24)14-3-5-15(19)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyQRCNTFSWWAOWSW-DLBZAZTESA-N
MW392.30 g/mol
LogP3.06
Rot. Bonds5

About (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 136583301) has the molecular formula C18H22BrN3O2 and a molecular weight of 392.30 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
PubChem CID136583301
Molecular FormulaC18H22BrN3O2
Molecular Weight392.30 g/mol
Exact Mass391.09
IUPAC Name(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
SMILESCc1cc(C)n(CCN2C[C@@H](C(=O)O)[C@H](c3ccc(Br)cc3)C2)n1
InChIInChI=1S/C18H22BrN3O2/c1-12-9-13(2)22(20-12)8-7-21-10-16(17(11-21)18(23)24)14-3-5-15(19)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyQRCNTFSWWAOWSW-DLBZAZTESA-N
XLogP3.06
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.30
LogP ≤ 53.06
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-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid (CID 136583301) is (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is Cc1cc(C)n(CCN2C[C@@H](C(=O)O)[C@H](c3ccc(Br)cc3)C2)n1.
What is the InChIKey of (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is QRCNTFSWWAOWSW-DLBZAZTESA-N. The full InChI is InChI=1S/C18H22BrN3O2/c1-12-9-13(2)22(20-12)8-7-21-10-16(17(11-21)18(23)24)14-3-5-15(19)6-4-14/h3-6,9,16-17H,7-8,10-11H2,1-2H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-bromophenyl)-1-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 392.30 g/mol, XLogP of 3.06, 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-(3,5-dimethylpyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136583301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).