5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C21H17N7O2 — CID 71818422

IUPAC5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc([N+](=O)[O-])c5)c4)c3c2)cn1
InChIInChI=1S/C21H17N7O2/c1-26-12-16(8-24-26)15-6-19-20(10-23-21(19)22-7-15)17-9-25-27(13-17)11-14-3-2-4-18(5-14)28(29)30/h2-10,12-13H,11H2,1H3,(H,22,23)
InChIKeyISOJIFQFHFOCFC-UHFFFAOYSA-N
MW399.41 g/mol
LogP3.78
Rot. Bonds5

About 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 71818422) has the molecular formula C21H17N7O2 and a molecular weight of 399.41 g/mol. Its IUPAC name is 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
PubChem CID71818422
Molecular FormulaC21H17N7O2
Molecular Weight399.41 g/mol
Exact Mass399.14
IUPAC Name5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
SMILESCn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc([N+](=O)[O-])c5)c4)c3c2)cn1
InChIInChI=1S/C21H17N7O2/c1-26-12-16(8-24-26)15-6-19-20(10-23-21(19)22-7-15)17-9-25-27(13-17)11-14-3-2-4-18(5-14)28(29)30/h2-10,12-13H,11H2,1H3,(H,22,23)
InChIKeyISOJIFQFHFOCFC-UHFFFAOYSA-N
XLogP3.78
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 71818422) is 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is Cn1cc(-c2cnc3[nH]cc(-c4cnn(Cc5cccc([N+](=O)[O-])c5)c4)c3c2)cn1.
What is the InChIKey of 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is ISOJIFQFHFOCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O2/c1-26-12-16(8-24-26)15-6-19-20(10-23-21(19)22-7-15)17-9-25-27(13-17)11-14-3-2-4-18(5-14)28(29)30/h2-10,12-13H,11H2,1H3,(H,22,23).
What are the key properties of 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?
5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 399.41 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylpyrazol-4-yl)-3-[1-[(3-nitrophenyl)methyl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 71818422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).