[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

C23H23N5O2 — CID 122183115

IUPAC[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(CO)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H23N5O2/c29-14-15-1-3-16(4-2-15)22(30)21-12-26-23-20(21)9-17(10-25-23)18-11-27-28(13-18)19-5-7-24-8-6-19/h1-4,9-13,19,24,29H,5-8,14H2,(H,25,26)
InChIKeyWJRJVWODJIJPTO-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.07
Rot. Bonds5

About [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone

[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 122183115) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID122183115
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESO=C(c1ccc(CO)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C23H23N5O2/c29-14-15-1-3-16(4-2-15)22(30)21-12-26-23-20(21)9-17(10-25-23)18-11-27-28(13-18)19-5-7-24-8-6-19/h1-4,9-13,19,24,29H,5-8,14H2,(H,25,26)
InChIKeyWJRJVWODJIJPTO-UHFFFAOYSA-N
XLogP3.07
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 122183115) is [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is O=C(c1ccc(CO)cc1)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is WJRJVWODJIJPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c29-14-15-1-3-16(4-2-15)22(30)21-12-26-23-20(21)9-17(10-25-23)18-11-27-28(13-18)19-5-7-24-8-6-19/h1-4,9-13,19,24,29H,5-8,14H2,(H,25,26).
What are the key properties of [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone?
[4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 401.47 g/mol, XLogP of 3.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 122183115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).