3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

C22H22ClN5 — CID 122183105

IUPAC3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H22ClN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26)
InChIKeyZGYNHFQKPDQJBV-UHFFFAOYSA-N
MW391.91 g/mol
LogP4.60
Rot. Bonds4

About 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine

3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 122183105) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
PubChem CID122183105
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
SMILESClc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIInChI=1S/C22H22ClN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26)
InChIKeyZGYNHFQKPDQJBV-UHFFFAOYSA-N
XLogP4.60
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine (CID 122183105) is 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is Clc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ZGYNHFQKPDQJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5/c23-21-4-2-1-3-15(21)9-17-12-26-22-20(17)10-16(11-25-22)18-13-27-28(14-18)19-5-7-24-8-6-19/h1-4,10-14,19,24H,5-9H2,(H,25,26).
What are the key properties of 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine?
3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 391.91 g/mol, XLogP of 4.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 122183105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).