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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ruxolitinib
CID 25126798
PP121
CID 24905142
Deuruxolitinib
CID 72704611
4-[1-(but-3-en-1-yl)-1H-pyrazol-4-yl]-N-[4-(piperidin-4-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 155570100
Incb 18424
CID 50878566
5-(3-bromophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 23586143
4-Ethyl-6-[5-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[2,3-B]pyridin-3-Yl]pyrimidin-2-Amine
CID 25165773
7-(1-Propyl-1h-Pyrazol-4-Yl)-2-(Pyridin-4-Yl)-5h-Pyrrolo[2,3-B]pyrazine
CID 90106032
US20230339900, Example 20
CID 162761031
(5Z)-5-(3-Bromocyclohexa-2,5-dien-1-ylidene)-N-(pyridin-4-ylmethyl)-1,5-dihydro[1,2,4]triazolo[1,5-A]pyrimidin-7-amine
CID 5327131
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile
CID 17754772
5-[5-(1-methylpiperidin-4-yl)-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine
CID 76685062

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).