(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

C21H19N5O3 — CID 129159828

IUPAC(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(=O)CN)c4cnccc43)c2)C1=O
InChIInChI=1S/C21H19N5O3/c1-25-10-8-21(29,20(25)28)7-5-14-3-2-4-15(11-14)26-17-6-9-23-13-16(17)19(24-26)18(27)12-22/h2-4,6,9,11,13,29H,8,10,12,22H2,1H3/t21-/m0/s1
InChIKeyMJAOOWRJLPKSEC-NRFANRHFSA-N
MW389.42 g/mol
LogP0.51
Rot. Bonds3

About (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one

(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (PubChem CID 129159828) has the molecular formula C21H19N5O3 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
PubChem CID129159828
Molecular FormulaC21H19N5O3
Molecular Weight389.42 g/mol
Exact Mass389.15
IUPAC Name(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(=O)CN)c4cnccc43)c2)C1=O
InChIInChI=1S/C21H19N5O3/c1-25-10-8-21(29,20(25)28)7-5-14-3-2-4-15(11-14)26-17-6-9-23-13-16(17)19(24-26)18(27)12-22/h2-4,6,9,11,13,29H,8,10,12,22H2,1H3/t21-/m0/s1
InChIKeyMJAOOWRJLPKSEC-NRFANRHFSA-N
XLogP0.51
TPSA114.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one (CID 129159828) is (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(=O)CN)c4cnccc43)c2)C1=O.
What is the InChIKey of (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
The InChIKey is MJAOOWRJLPKSEC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H19N5O3/c1-25-10-8-21(29,20(25)28)7-5-14-3-2-4-15(11-14)26-17-6-9-23-13-16(17)19(24-26)18(27)12-22/h2-4,6,9,11,13,29H,8,10,12,22H2,1H3/t21-/m0/s1.
What are the key properties of (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one?
(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one has a molecular weight of 389.42 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129159828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).