5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol

C23H19Cl2N5O — CID 76903144

IUPAC5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol
SMILESOC1CNCC(n2cc(-c3cnc4[nH]cc(C#Cc5cc(Cl)ccc5Cl)c4c3)cn2)C1
InChIInChI=1S/C23H19Cl2N5O/c24-18-3-4-22(25)14(5-18)1-2-15-8-27-23-21(15)6-16(9-28-23)17-10-29-30(13-17)19-7-20(31)12-26-11-19/h3-6,8-10,13,19-20,26,31H,7,11-12H2,(H,27,28)
InChIKeyGQWGULZFNZWVSY-UHFFFAOYSA-N
MW452.35 g/mol
LogP4.03
Rot. Bonds2

About 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol

5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol (PubChem CID 76903144) has the molecular formula C23H19Cl2N5O and a molecular weight of 452.35 g/mol. Its IUPAC name is 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol.

Molecular Properties

Compound Name5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol
PubChem CID76903144
Molecular FormulaC23H19Cl2N5O
Molecular Weight452.35 g/mol
Exact Mass451.10
IUPAC Name5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol
SMILESOC1CNCC(n2cc(-c3cnc4[nH]cc(C#Cc5cc(Cl)ccc5Cl)c4c3)cn2)C1
InChIInChI=1S/C23H19Cl2N5O/c24-18-3-4-22(25)14(5-18)1-2-15-8-27-23-21(15)6-16(9-28-23)17-10-29-30(13-17)19-7-20(31)12-26-11-19/h3-6,8-10,13,19-20,26,31H,7,11-12H2,(H,27,28)
InChIKeyGQWGULZFNZWVSY-UHFFFAOYSA-N
XLogP4.03
TPSA78.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.35
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol?
The IUPAC name of 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol (CID 76903144) is 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol.
What is the SMILES notation for 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol?
The canonical SMILES for 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol is OC1CNCC(n2cc(-c3cnc4[nH]cc(C#Cc5cc(Cl)ccc5Cl)c4c3)cn2)C1.
What is the InChIKey of 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol?
The InChIKey is GQWGULZFNZWVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N5O/c24-18-3-4-22(25)14(5-18)1-2-15-8-27-23-21(15)6-16(9-28-23)17-10-29-30(13-17)19-7-20(31)12-26-11-19/h3-6,8-10,13,19-20,26,31H,7,11-12H2,(H,27,28).
What are the key properties of 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol?
5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol has a molecular weight of 452.35 g/mol, XLogP of 4.03, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[2-(2,5-dichlorophenyl)ethynyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]piperidin-3-ol is sourced from PubChem (CID 76903144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).