methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate

C13H7BrCl2N4O2 — CID 122663374

IUPACmethyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nc(-c3ncc(Br)cc3Cl)cc2n1
InChIInChI=1S/C13H7BrCl2N4O2/c1-22-13(21)9-3-10(16)20-11(18-9)4-8(19-20)12-7(15)2-6(14)5-17-12/h2-5H,1H3
InChIKeyHONKOTNZBJCABT-UHFFFAOYSA-N
MW402.04 g/mol
LogP3.65
Rot. Bonds2

About methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate

methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate (PubChem CID 122663374) has the molecular formula C13H7BrCl2N4O2 and a molecular weight of 402.04 g/mol. Its IUPAC name is methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
PubChem CID122663374
Molecular FormulaC13H7BrCl2N4O2
Molecular Weight402.04 g/mol
Exact Mass399.91
IUPAC Namemethyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate
SMILESCOC(=O)c1cc(Cl)n2nc(-c3ncc(Br)cc3Cl)cc2n1
InChIInChI=1S/C13H7BrCl2N4O2/c1-22-13(21)9-3-10(16)20-11(18-9)4-8(19-20)12-7(15)2-6(14)5-17-12/h2-5H,1H3
InChIKeyHONKOTNZBJCABT-UHFFFAOYSA-N
XLogP3.65
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.04
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate (CID 122663374) is methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate is COC(=O)c1cc(Cl)n2nc(-c3ncc(Br)cc3Cl)cc2n1.
What is the InChIKey of methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate?
The InChIKey is HONKOTNZBJCABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrCl2N4O2/c1-22-13(21)9-3-10(16)20-11(18-9)4-8(19-20)12-7(15)2-6(14)5-17-12/h2-5H,1H3.
What are the key properties of methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate?
methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate has a molecular weight of 402.04 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-3-chloro-2-pyridinyl)-7-chloropyrazolo[1,5-a]pyrimidine-5-carboxylate is sourced from PubChem (CID 122663374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).