(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

C19H23N3O3 — CID 70725824

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccn(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-5-3-4-6-15(13)16-11-21(12-17(16)19(24)25)18(23)8-10-22-9-7-14(2)20-22/h3-7,9,16-17H,8,10-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyARQJPNXACSVVNC-DLBZAZTESA-N
MW341.41 g/mol
LogP2.22
Rot. Bonds5

About (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 70725824) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID70725824
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccn(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)n1
InChIInChI=1S/C19H23N3O3/c1-13-5-3-4-6-15(13)16-11-21(12-17(16)19(24)25)18(23)8-10-22-9-7-14(2)20-22/h3-7,9,16-17H,8,10-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1
InChIKeyARQJPNXACSVVNC-DLBZAZTESA-N
XLogP2.22
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid (CID 70725824) is (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is Cc1ccn(CCC(=O)N2C[C@@H](C(=O)O)[C@H](c3ccccc3C)C2)n1.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ARQJPNXACSVVNC-DLBZAZTESA-N. The full InChI is InChI=1S/C19H23N3O3/c1-13-5-3-4-6-15(13)16-11-21(12-17(16)19(24)25)18(23)8-10-22-9-7-14(2)20-22/h3-7,9,16-17H,8,10-12H2,1-2H3,(H,24,25)/t16-,17+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[3-(3-methylpyrazol-1-yl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70725824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).