(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide

C17H20N6O — CID 128984281

IUPAC(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)Nc1ccn(CCC#N)n1
InChIInChI=1S/C17H20N6O/c1-13-11-22(16-5-2-3-8-19-16)12-14(13)17(24)20-15-6-10-23(21-15)9-4-7-18/h2-3,5-6,8,10,13-14H,4,9,11-12H2,1H3,(H,20,21,24)/t13-,14-/m1/s1
InChIKeyJSGVZFVOQCYKKM-ZIAGYGMSSA-N
MW324.39 g/mol
LogP1.90
Rot. Bonds5

About (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide

(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide (PubChem CID 128984281) has the molecular formula C17H20N6O and a molecular weight of 324.39 g/mol. Its IUPAC name is (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
PubChem CID128984281
Molecular FormulaC17H20N6O
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Name(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide
SMILESC[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)Nc1ccn(CCC#N)n1
InChIInChI=1S/C17H20N6O/c1-13-11-22(16-5-2-3-8-19-16)12-14(13)17(24)20-15-6-10-23(21-15)9-4-7-18/h2-3,5-6,8,10,13-14H,4,9,11-12H2,1H3,(H,20,21,24)/t13-,14-/m1/s1
InChIKeyJSGVZFVOQCYKKM-ZIAGYGMSSA-N
XLogP1.90
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide (CID 128984281) is (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide is C[C@@H]1CN(c2ccccn2)C[C@H]1C(=O)Nc1ccn(CCC#N)n1.
What is the InChIKey of (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide?
The InChIKey is JSGVZFVOQCYKKM-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H20N6O/c1-13-11-22(16-5-2-3-8-19-16)12-14(13)17(24)20-15-6-10-23(21-15)9-4-7-18/h2-3,5-6,8,10,13-14H,4,9,11-12H2,1H3,(H,20,21,24)/t13-,14-/m1/s1.
What are the key properties of (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide?
(3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide has a molecular weight of 324.39 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[1-(2-cyanoethyl)pyrazol-3-yl]-4-methyl-1-pyridin-2-ylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128984281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).