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

C17H15BrN6 — CID 91503127

IUPAC4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1ccnc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15BrN6/c1-2-14(11-3-5-19-15(18)7-11)24-9-12(8-23-24)16-13-4-6-20-17(13)22-10-21-16/h3-10,14H,2H2,1H3,(H,20,21,22)
InChIKeyAGFAROUVPMBHHM-UHFFFAOYSA-N
MW383.25 g/mol
LogP3.98
Rot. Bonds4

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

4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 91503127) has the molecular formula C17H15BrN6 and a molecular weight of 383.25 g/mol. Its IUPAC name is 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID91503127
Molecular FormulaC17H15BrN6
Molecular Weight383.25 g/mol
Exact Mass382.05
IUPAC Name4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCCC(c1ccnc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C17H15BrN6/c1-2-14(11-3-5-19-15(18)7-11)24-9-12(8-23-24)16-13-4-6-20-17(13)22-10-21-16/h3-10,14H,2H2,1H3,(H,20,21,22)
InChIKeyAGFAROUVPMBHHM-UHFFFAOYSA-N
XLogP3.98
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 87350428
4-[1-[1-(4-methylsulfanylphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 91243543
4-[1-[1-(4-methoxyphenyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine;nitrous acid
CID 87350427
N,N-dimethyl-6-[1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propyl]pyridin-2-amine
CID 91418714
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]benzonitrile
CID 57477780
4-(1-heptan-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine;molecular hydrogen
CID 158542075
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
3-(5-propan-2-ylsulfanyl-3-pyridinyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 57477857
3-(5-formylthiophen-3-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 44626034

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 91503127) is 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CCC(c1ccnc(Br)c1)n1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AGFAROUVPMBHHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6/c1-2-14(11-3-5-19-15(18)7-11)24-9-12(8-23-24)16-13-4-6-20-17(13)22-10-21-16/h3-10,14H,2H2,1H3,(H,20,21,22).
What are the key properties of 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 383.25 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2-bromo-4-pyridinyl)propyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 91503127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).