(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one

C21H19N5O2 — CID 163303220

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-n3ccc(-c4c[nH]c5ncccc45)n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-25-11-8-21(28,20(25)27)14-4-2-5-15(12-14)26-10-7-18(24-26)17-13-23-19-16(17)6-3-9-22-19/h2-7,9-10,12-13,28H,8,11H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyCJBMVNNNYNSCBT-OAQYLSRUSA-N
MW373.42 g/mol
LogP2.47
Rot. Bonds3

About (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303220) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one
PubChem CID163303220
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-n3ccc(-c4c[nH]c5ncccc45)n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-25-11-8-21(28,20(25)27)14-4-2-5-15(12-14)26-10-7-18(24-26)17-13-23-19-16(17)6-3-9-22-19/h2-7,9-10,12-13,28H,8,11H2,1H3,(H,22,23)/t21-/m1/s1
InChIKeyCJBMVNNNYNSCBT-OAQYLSRUSA-N
XLogP2.47
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one (CID 163303220) is (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-n3ccc(-c4c[nH]c5ncccc45)n3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one?
The InChIKey is CJBMVNNNYNSCBT-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-25-11-8-21(28,20(25)27)14-4-2-5-15(12-14)26-10-7-18(24-26)17-13-23-19-16(17)6-3-9-22-19/h2-7,9-10,12-13,28H,8,11H2,1H3,(H,22,23)/t21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one has a molecular weight of 373.42 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrazol-1-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).