[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone

C36H24BrClN10O4 — CID 87970139

IUPAC[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)c2cnn3c(-c4ccnc(Br)c4)ccnc23)n1.COc1cccc(C(=O)c2cnn3c(-c4ccnc(Cl)c4)ccnc23)n1
InChIInChI=1S/C18H12BrN5O2.C18H12ClN5O2/c2*1-26-16-4-2-3-13(23-16)17(25)12-10-22-24-14(6-8-21-18(12)24)11-5-7-20-15(19)9-11/h2*2-10H,1H3
InChIKeyBRTZSKPRHBYMJK-UHFFFAOYSA-N
MW776.01 g/mol
LogP6.27
Rot. Bonds8

About [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone

[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone (PubChem CID 87970139) has the molecular formula C36H24BrClN10O4 and a molecular weight of 776.01 g/mol. Its IUPAC name is [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone.

Molecular Properties

Compound Name[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
PubChem CID87970139
Molecular FormulaC36H24BrClN10O4
Molecular Weight776.01 g/mol
Exact Mass774.09
IUPAC Name[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone
SMILESCOc1cccc(C(=O)c2cnn3c(-c4ccnc(Br)c4)ccnc23)n1.COc1cccc(C(=O)c2cnn3c(-c4ccnc(Cl)c4)ccnc23)n1
InChIInChI=1S/C18H12BrN5O2.C18H12ClN5O2/c2*1-26-16-4-2-3-13(23-16)17(25)12-10-22-24-14(6-8-21-18(12)24)11-5-7-20-15(19)9-11/h2*2-10H,1H3
InChIKeyBRTZSKPRHBYMJK-UHFFFAOYSA-N
XLogP6.27
TPSA164.54 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.01
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The IUPAC name of [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone (CID 87970139) is [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone.
What is the SMILES notation for [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The canonical SMILES for [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone is COc1cccc(C(=O)c2cnn3c(-c4ccnc(Br)c4)ccnc23)n1.COc1cccc(C(=O)c2cnn3c(-c4ccnc(Cl)c4)ccnc23)n1.
What is the InChIKey of [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
The InChIKey is BRTZSKPRHBYMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrN5O2.C18H12ClN5O2/c2*1-26-16-4-2-3-13(23-16)17(25)12-10-22-24-14(6-8-21-18(12)24)11-5-7-20-15(19)9-11/h2*2-10H,1H3.
What are the key properties of [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone?
[7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone has a molecular weight of 776.01 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-bromo-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone;[7-(2-chloro-4-pyridinyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(6-methoxy-2-pyridinyl)methanone is sourced from PubChem (CID 87970139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).