(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid

C16H16N4O4 — CID 67392569

IUPAC(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2ccn[nH]2)C1)c1ccccc1
InChIInChI=1S/C16H16N4O4/c21-14(10-4-2-1-3-5-10)18-11-8-13(16(23)24)20(9-11)15(22)12-6-7-17-19-12/h1-7,11,13H,8-9H2,(H,17,19)(H,18,21)(H,23,24)/t11-,13+/m1/s1
InChIKeyWCKKIBAKNWBFJQ-YPMHNXCESA-N
MW328.33 g/mol
LogP0.51
Rot. Bonds4

About (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 67392569) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid
PubChem CID67392569
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(N[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2ccn[nH]2)C1)c1ccccc1
InChIInChI=1S/C16H16N4O4/c21-14(10-4-2-1-3-5-10)18-11-8-13(16(23)24)20(9-11)15(22)12-6-7-17-19-12/h1-7,11,13H,8-9H2,(H,17,19)(H,18,21)(H,23,24)/t11-,13+/m1/s1
InChIKeyWCKKIBAKNWBFJQ-YPMHNXCESA-N
XLogP0.51
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid (CID 67392569) is (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid is O=C(N[C@@H]1C[C@@H](C(=O)O)N(C(=O)c2ccn[nH]2)C1)c1ccccc1.
What is the InChIKey of (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WCKKIBAKNWBFJQ-YPMHNXCESA-N. The full InChI is InChI=1S/C16H16N4O4/c21-14(10-4-2-1-3-5-10)18-11-8-13(16(23)24)20(9-11)15(22)12-6-7-17-19-12/h1-7,11,13H,8-9H2,(H,17,19)(H,18,21)(H,23,24)/t11-,13+/m1/s1.
What are the key properties of (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 328.33 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzamido-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67392569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).