6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine

C17H13N5O2S — CID 144759824

IUPAC6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine
SMILESCn1cc(-c2cnc3ccn(Sc4ccccc4[N+](=O)[O-])c3c2)cn1
InChIInChI=1S/C17H13N5O2S/c1-20-11-13(10-19-20)12-8-16-14(18-9-12)6-7-21(16)25-17-5-3-2-4-15(17)22(23)24/h2-11H,1H3
InChIKeyYVZBMVMLSRYZLZ-UHFFFAOYSA-N
MW351.39 g/mol
LogP3.90
Rot. Bonds4

About 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine

6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine (PubChem CID 144759824) has the molecular formula C17H13N5O2S and a molecular weight of 351.39 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine
PubChem CID144759824
Molecular FormulaC17H13N5O2S
Molecular Weight351.39 g/mol
Exact Mass351.08
IUPAC Name6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine
SMILESCn1cc(-c2cnc3ccn(Sc4ccccc4[N+](=O)[O-])c3c2)cn1
InChIInChI=1S/C17H13N5O2S/c1-20-11-13(10-19-20)12-8-16-14(18-9-12)6-7-21(16)25-17-5-3-2-4-15(17)22(23)24/h2-11H,1H3
InChIKeyYVZBMVMLSRYZLZ-UHFFFAOYSA-N
XLogP3.90
TPSA78.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
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 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine (CID 144759824) is 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine is Cn1cc(-c2cnc3ccn(Sc4ccccc4[N+](=O)[O-])c3c2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine?
The InChIKey is YVZBMVMLSRYZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O2S/c1-20-11-13(10-19-20)12-8-16-14(18-9-12)6-7-21(16)25-17-5-3-2-4-15(17)22(23)24/h2-11H,1H3.
What are the key properties of 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine?
6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine has a molecular weight of 351.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-1-(2-nitrophenyl)sulfanylpyrrolo[3,2-b]pyridine is sourced from PubChem (CID 144759824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).