1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine

C22H22N6O3 — CID 58532306

IUPAC1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccccc1COn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIInChI=1S/C22H22N6O3/c29-28(30)21-4-2-1-3-16(21)15-31-27-10-7-20-22(27)11-17(12-24-20)18-13-25-26(14-18)19-5-8-23-9-6-19/h1-4,7,10-14,19,23H,5-6,8-9,15H2
InChIKeyYJTAAFXAPDYOFJ-UHFFFAOYSA-N
MW418.46 g/mol
LogP3.36
Rot. Bonds6

About 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine

1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (PubChem CID 58532306) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
PubChem CID58532306
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
SMILESO=[N+]([O-])c1ccccc1COn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21
InChIInChI=1S/C22H22N6O3/c29-28(30)21-4-2-1-3-16(21)15-31-27-10-7-20-22(27)11-17(12-24-20)18-13-25-26(14-18)19-5-8-23-9-6-19/h1-4,7,10-14,19,23H,5-6,8-9,15H2
InChIKeyYJTAAFXAPDYOFJ-UHFFFAOYSA-N
XLogP3.36
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl-methylidene-[4-[[6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridin-1-yl]oxymethyl]phenyl]phosphanium
CID 91377064
6-(1-piperidin-4-ylpyrazol-4-yl)-1-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolo[3,2-b]pyridine
CID 58532301
1-[(2,6-difluoro-3-methylphenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine
CID 58532470
1-[(2-chloro-5-fluorophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)indole
CID 91027344
3-[(2-methylphenyl)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine
CID 175975741
4-[(2-nitrophenyl)methoxy]piperidine
CID 43346289
6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine
CID 144759824
[4-(phenoxymethyl)phenyl]-[5-(1-piperidin-4-ylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 122183116
6-(1-methylpyrazol-4-yl)-1-[6-(1-piperidin-4-ylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]sulfonylpyrazolo[4,5-b]pyridine;hydrochloride
CID 158564904
3-isoquinolin-3-yl-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;trihydrochloride
CID 67520854
methyl 2-amino-5-(1-piperidin-4-ylpyrazol-4-yl)pyridine-3-carboxylate
CID 67388698
3-[(3-fluorophenoxy)methoxy]-5-(1-piperidin-4-ylpyrazol-4-yl)pyridin-2-amine;hydrochloride
CID 118625534

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The IUPAC name of 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine (CID 58532306) is 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine.
What is the SMILES notation for 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The canonical SMILES for 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is O=[N+]([O-])c1ccccc1COn1ccc2ncc(-c3cnn(C4CCNCC4)c3)cc21.
What is the InChIKey of 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
The InChIKey is YJTAAFXAPDYOFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c29-28(30)21-4-2-1-3-16(21)15-31-27-10-7-20-22(27)11-17(12-24-20)18-13-25-26(14-18)19-5-8-23-9-6-19/h1-4,7,10-14,19,23H,5-6,8-9,15H2.
What are the key properties of 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine?
1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine has a molecular weight of 418.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methoxy]-6-(1-piperidin-4-ylpyrazol-4-yl)pyrrolo[3,2-b]pyridine is sourced from PubChem (CID 58532306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).