(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one

C21H19N5O2 — CID 163303222

IUPAC(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)[nH]n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-26-9-7-21(28,20(26)27)14-5-2-4-13(10-14)17-11-18(25-24-17)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,28H,7,9H2,1H3,(H,22,23)(H,24,25)/t21-/m1/s1
InChIKeyXNAZGQXOLJNLLP-OAQYLSRUSA-N
MW373.42 g/mol
LogP2.67
Rot. Bonds3

About (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one

(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one (PubChem CID 163303222) 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-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one
PubChem CID163303222
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC Name(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one
SMILESCN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)[nH]n3)c2)C1=O
InChIInChI=1S/C21H19N5O2/c1-26-9-7-21(28,20(26)27)14-5-2-4-13(10-14)17-11-18(25-24-17)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,28H,7,9H2,1H3,(H,22,23)(H,24,25)/t21-/m1/s1
InChIKeyXNAZGQXOLJNLLP-OAQYLSRUSA-N
XLogP2.67
TPSA97.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one (CID 163303222) is (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one is CN1CC[C@@](O)(c2cccc(-c3cc(-c4c[nH]c5ncccc45)[nH]n3)c2)C1=O.
What is the InChIKey of (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one?
The InChIKey is XNAZGQXOLJNLLP-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-26-9-7-21(28,20(26)27)14-5-2-4-13(10-14)17-11-18(25-24-17)16-12-23-19-15(16)6-3-8-22-19/h2-6,8,10-12,28H,7,9H2,1H3,(H,22,23)(H,24,25)/t21-/m1/s1.
What are the key properties of (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one?
(3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one has a molecular weight of 373.42 g/mol, XLogP of 2.67, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-1-methyl-3-[3-[5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyrazol-3-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 163303222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).