4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid

C17H16BrN7O2 — CID 122531244

IUPAC4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
SMILESCCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO
InChIInChI=1S/C17H15BrN6.HNO2/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16;2-1-3/h3-10,15H,2H2,1H3,(H,20,21,22);(H,2,3)
InChIKeyQKNPXKSHCVYFIW-UHFFFAOYSA-N
MW430.27 g/mol
LogP4.12
Rot. Bonds4

About 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid

4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid (PubChem CID 122531244) has the molecular formula C17H16BrN7O2 and a molecular weight of 430.27 g/mol. Its IUPAC name is 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid.

Molecular Properties

Compound Name4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
PubChem CID122531244
Molecular FormulaC17H16BrN7O2
Molecular Weight430.27 g/mol
Exact Mass429.05
IUPAC Name4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
SMILESCCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO
InChIInChI=1S/C17H15BrN6.HNO2/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16;2-1-3/h3-10,15H,2H2,1H3,(H,20,21,22);(H,2,3)
InChIKeyQKNPXKSHCVYFIW-UHFFFAOYSA-N
XLogP4.12
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.27
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The IUPAC name of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid (CID 122531244) is 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid.
What is the SMILES notation for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The canonical SMILES for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid is CCC(c1cncc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=NO.
What is the InChIKey of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
The InChIKey is QKNPXKSHCVYFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6.HNO2/c1-2-15(11-5-13(18)8-19-6-11)24-9-12(7-23-24)16-14-3-4-20-17(14)22-10-21-16;2-1-3/h3-10,15H,2H2,1H3,(H,20,21,22);(H,2,3).
What are the key properties of 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid?
4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid has a molecular weight of 430.27 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(5-bromo-3-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid is sourced from PubChem (CID 122531244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).