1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

C16H11N7O3 — CID 158363772

IUPAC1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncccc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C8H5N5O.C8H6N2O2/c9-13-12-8(14)6-4-11-7-5(6)2-1-3-10-7;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,10,11);1-4H,(H,9,10)(H,11,12)
InChIKeyGTTYHXOMWXGEEP-UHFFFAOYSA-N
MW349.31 g/mol
LogP3.27
Rot. Bonds2

About 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid

1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 158363772) has the molecular formula C16H11N7O3 and a molecular weight of 349.31 g/mol. Its IUPAC name is 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID158363772
Molecular FormulaC16H11N7O3
Molecular Weight349.31 g/mol
Exact Mass349.09
IUPAC Name1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2ncccc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C8H5N5O.C8H6N2O2/c9-13-12-8(14)6-4-11-7-5(6)2-1-3-10-7;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,10,11);1-4H,(H,9,10)(H,11,12)
InChIKeyGTTYHXOMWXGEEP-UHFFFAOYSA-N
XLogP3.27
TPSA160.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(1-Methyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)amino]pyridine-4-Carboxylic Acid
CID 76283751
methyl 1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 21110084
1H-Pyrrolo(2,3-b)pyridine-3-carboxylic acid
CID 10154191
4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
N-[(3-Fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
CID 135862898
N-(pyridin-3-ylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
CID 135862901
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
ethyl 4-[2-(2-methylprop-2-enoylamino)-4-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 71599415
4-[5-(6-amino-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529972
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44530160
N-(pyridin-2-ylmethyl)-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
CID 136240262
N-[(4-fluorophenyl)methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1,3,4-oxadiazol-2-amine
CID 136245295

Frequently Asked Questions

What is the IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 158363772) is 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is O=C(O)c1c[nH]c2ncccc12.[N-]=[N+]=NC(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is GTTYHXOMWXGEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N5O.C8H6N2O2/c9-13-12-8(14)6-4-11-7-5(6)2-1-3-10-7;11-8(12)6-4-10-7-5(6)2-1-3-9-7/h1-4H,(H,10,11);1-4H,(H,9,10)(H,11,12).
What are the key properties of 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid?
1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 349.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-pyrrolo[2,3-b]pyridine-3-carbonyl azide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 158363772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).