2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

C12H9N5O3 — CID 162426653

IUPAC2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESCn1cc(-c2cc3c(C=O)c([N+](=O)[O-])cnc3[nH]2)cn1
InChIInChI=1S/C12H9N5O3/c1-16-5-7(3-14-16)10-2-8-9(6-18)11(17(19)20)4-13-12(8)15-10/h2-6H,1H3,(H,13,15)
InChIKeyKGKDYTDUSCTMRP-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.68
Rot. Bonds3

About 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde

2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde (PubChem CID 162426653) has the molecular formula C12H9N5O3 and a molecular weight of 271.24 g/mol. Its IUPAC name is 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
PubChem CID162426653
Molecular FormulaC12H9N5O3
Molecular Weight271.24 g/mol
Exact Mass271.07
IUPAC Name2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESCn1cc(-c2cc3c(C=O)c([N+](=O)[O-])cnc3[nH]2)cn1
InChIInChI=1S/C12H9N5O3/c1-16-5-7(3-14-16)10-2-8-9(6-18)11(17(19)20)4-13-12(8)15-10/h2-6H,1H3,(H,13,15)
InChIKeyKGKDYTDUSCTMRP-UHFFFAOYSA-N
XLogP1.68
TPSA106.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde?
The IUPAC name of 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde (CID 162426653) is 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde?
The canonical SMILES for 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde is Cn1cc(-c2cc3c(C=O)c([N+](=O)[O-])cnc3[nH]2)cn1.
What is the InChIKey of 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde?
The InChIKey is KGKDYTDUSCTMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N5O3/c1-16-5-7(3-14-16)10-2-8-9(6-18)11(17(19)20)4-13-12(8)15-10/h2-6H,1H3,(H,13,15).
What are the key properties of 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde?
2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde has a molecular weight of 271.24 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-4-yl)-5-nitro-1H-pyrrolo[2,3-b]pyridine-4-carbaldehyde is sourced from PubChem (CID 162426653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).