(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

C21H20N8O2 — CID 74225499

IUPAC(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)Nc2cnn(Cn3nnc4ccccc43)c2)[C@@H]1c1cccnc1
InChIInChI=1S/C21H20N8O2/c1-27-19(30)9-16(20(27)14-5-4-8-22-10-14)21(31)24-15-11-23-28(12-15)13-29-18-7-3-2-6-17(18)25-26-29/h2-8,10-12,16,20H,9,13H2,1H3,(H,24,31)/t16-,20+/m1/s1
InChIKeyZBRIZKJCUAGQBM-UZLBHIALSA-N
MW416.45 g/mol
LogP1.69
Rot. Bonds5

About (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide

(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (PubChem CID 74225499) has the molecular formula C21H20N8O2 and a molecular weight of 416.45 g/mol. Its IUPAC name is (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
PubChem CID74225499
Molecular FormulaC21H20N8O2
Molecular Weight416.45 g/mol
Exact Mass416.17
IUPAC Name(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide
SMILESCN1C(=O)C[C@@H](C(=O)Nc2cnn(Cn3nnc4ccccc43)c2)[C@@H]1c1cccnc1
InChIInChI=1S/C21H20N8O2/c1-27-19(30)9-16(20(27)14-5-4-8-22-10-14)21(31)24-15-11-23-28(12-15)13-29-18-7-3-2-6-17(18)25-26-29/h2-8,10-12,16,20H,9,13H2,1H3,(H,24,31)/t16-,20+/m1/s1
InChIKeyZBRIZKJCUAGQBM-UZLBHIALSA-N
XLogP1.69
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide (CID 74225499) is (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is CN1C(=O)C[C@@H](C(=O)Nc2cnn(Cn3nnc4ccccc43)c2)[C@@H]1c1cccnc1.
What is the InChIKey of (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
The InChIKey is ZBRIZKJCUAGQBM-UZLBHIALSA-N. The full InChI is InChI=1S/C21H20N8O2/c1-27-19(30)9-16(20(27)14-5-4-8-22-10-14)21(31)24-15-11-23-28(12-15)13-29-18-7-3-2-6-17(18)25-26-29/h2-8,10-12,16,20H,9,13H2,1H3,(H,24,31)/t16-,20+/m1/s1.
What are the key properties of (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide?
(2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide has a molecular weight of 416.45 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-[1-(benzotriazol-1-ylmethyl)pyrazol-4-yl]-1-methyl-5-oxo-2-pyridin-3-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 74225499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).