1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine

C22H21ClN4O — CID 118159426

IUPAC1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine
SMILESClc1ccc2c(cc(-c3ccnn3C3CCCCO3)n2Cc2ccccc2)n1
InChIInChI=1S/C22H21ClN4O/c23-21-10-9-18-17(25-21)14-20(26(18)15-16-6-2-1-3-7-16)19-11-12-24-27(19)22-8-4-5-13-28-22/h1-3,6-7,9-12,14,22H,4-5,8,13,15H2
InChIKeyLEOVPXNJGNVGGP-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.30
Rot. Bonds4

About 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine

1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine (PubChem CID 118159426) has the molecular formula C22H21ClN4O and a molecular weight of 392.89 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine
PubChem CID118159426
Molecular FormulaC22H21ClN4O
Molecular Weight392.89 g/mol
Exact Mass392.14
IUPAC Name1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine
SMILESClc1ccc2c(cc(-c3ccnn3C3CCCCO3)n2Cc2ccccc2)n1
InChIInChI=1S/C22H21ClN4O/c23-21-10-9-18-17(25-21)14-20(26(18)15-16-6-2-1-3-7-16)19-11-12-24-27(19)22-8-4-5-13-28-22/h1-3,6-7,9-12,14,22H,4-5,8,13,15H2
InChIKeyLEOVPXNJGNVGGP-UHFFFAOYSA-N
XLogP5.30
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-3-(oxan-2-ylimino)prop-1-en-1-amine
CID 148964981
2-(1-benzyl-5-chloropyrrolo[3,2-b]pyridin-2-yl)-1,3-thiazole
CID 118159544
5-benzyl-1-(oxan-2-yl)indazole
CID 156734105
3-[2-(oxan-2-yl)pyrazol-3-yl]aniline
CID 170984356
5-(2-ethynylphenyl)-1-(oxan-2-yl)pyrazole
CID 170984358
benzyl 1-benzyl-5-chloropyrrolo[3,2-b]pyridine-2-carboxylate
CID 118159431
7-benzyl-8-methyl-4-[2-(oxan-2-yl)pyrazol-3-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine
CID 90407949
5-chloro-1-(oxan-2-yl)indazole
CID 138754771
2-[2-(oxan-2-yl)pyrazol-3-yl]-5,6,7,8-tetrahydroquinoline
CID 159173812
1-(oxan-2-yl)-6-[2-(oxan-2-yl)pyrazol-3-yl]indazole-4-carboxylic acid
CID 155167536
4-[6-chloro-3-[2-(oxan-2-yl)pyrazol-3-yl]imidazo[1,2-b]pyridazin-8-yl]morpholine
CID 155454506
3-chloro-1-(oxan-2-yl)indazole
CID 66909910

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine (CID 118159426) is 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine is Clc1ccc2c(cc(-c3ccnn3C3CCCCO3)n2Cc2ccccc2)n1.
What is the InChIKey of 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine?
The InChIKey is LEOVPXNJGNVGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O/c23-21-10-9-18-17(25-21)14-20(26(18)15-16-6-2-1-3-7-16)19-11-12-24-27(19)22-8-4-5-13-28-22/h1-3,6-7,9-12,14,22H,4-5,8,13,15H2.
What are the key properties of 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine?
1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine has a molecular weight of 392.89 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[2-(oxan-2-yl)pyrazol-3-yl]pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 118159426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).