3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine

C13H11BrClN3 — CID 89365470

IUPAC3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESC=C/C=C\C=C(/C)c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C13H11BrClN3/c1-3-4-5-6-9(2)11-7-12(15)18-13(17-11)10(14)8-16-18/h3-8H,1H2,2H3/b5-4-,9-6+
InChIKeyRSGRNGUSAVIKBV-KMOPYBJPSA-N
MW324.61 g/mol
LogP4.29
Rot. Bonds3

About 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine

3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 89365470) has the molecular formula C13H11BrClN3 and a molecular weight of 324.61 g/mol. Its IUPAC name is 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine
PubChem CID89365470
Molecular FormulaC13H11BrClN3
Molecular Weight324.61 g/mol
Exact Mass322.98
IUPAC Name3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine
SMILESC=C/C=C\C=C(/C)c1cc(Cl)n2ncc(Br)c2n1
InChIInChI=1S/C13H11BrClN3/c1-3-4-5-6-9(2)11-7-12(15)18-13(17-11)10(14)8-16-18/h3-8H,1H2,2H3/b5-4-,9-6+
InChIKeyRSGRNGUSAVIKBV-KMOPYBJPSA-N
XLogP4.29
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.61
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-bromo-7-chloro-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
CID 21066435
3-bromo-7-chloro-5-(1-cyclobutylethyl)pyrazolo[1,5-a]pyrimidine
CID 89365467
3-bromo-7-chloro-5-(2-methylcyclohexyl)pyrazolo[1,5-a]pyrimidine
CID 21066425
3-bromo-7-chloro-5-(furan-3-yl)pyrazolo[1,5-a]pyrimidine
CID 21035738
3-bromo-7-chloro-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine
CID 21035736
2-(4-chlorophenyl)-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-1,10-phenanthroline
CID 166671183
N-[(3Z,5E)-5-[3-bromo-5-[(4Z)-2-methylhepta-2,4,6-trien-3-yl]pyrazolo[1,5-a]pyrimidin-7-yl]octa-3,5,7-trienyl]-1-[(Z)-1-hydroxyprop-1-enyl]sulfanylmethanesulfonamide
CID 143090063
3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-9-methylpyrido[3,4-b]indole
CID 134402088
[1-[[3-bromo-7-[[(2E,4Z)-hepta-2,4,6-trien-3-yl]amino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclopentyl]methanol;ethane
CID 142869880
3-bromo-5-ethyl-7-methylpyrazolo[1,5-a]pyrimidine
CID 71055249
3-bromo-7-chloro-5-piperidin-3-ylpyrazolo[1,5-a]pyrimidine
CID 89363808
1-[8-bromo-4-(3-chloroanilino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]ethanethione
CID 141086102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine (CID 89365470) is 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine is C=C/C=C\C=C(/C)c1cc(Cl)n2ncc(Br)c2n1.
What is the InChIKey of 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine?
The InChIKey is RSGRNGUSAVIKBV-KMOPYBJPSA-N. The full InChI is InChI=1S/C13H11BrClN3/c1-3-4-5-6-9(2)11-7-12(15)18-13(17-11)10(14)8-16-18/h3-8H,1H2,2H3/b5-4-,9-6+.
What are the key properties of 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine?
3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 324.61 g/mol, XLogP of 4.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-chloro-5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 89365470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).