3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline

C15H8BrCl2F3N4 — CID 162257850

IUPAC3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
SMILES[C-]#[N+]c1nn2c(c1Br)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C15H8BrCl2F3N4/c1-3-14(6-17)8-4-7(15(19,20)21)5-9(18)11(8)25-13(23-14)10(16)12(22-2)24-25/h3-5,23H,1,6H2
InChIKeyZYVKBDWCGCJZTR-UHFFFAOYSA-N
MW452.06 g/mol
LogP5.90
Rot. Bonds2

About 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline

3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline (PubChem CID 162257850) has the molecular formula C15H8BrCl2F3N4 and a molecular weight of 452.06 g/mol. Its IUPAC name is 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline.

Molecular Properties

Compound Name3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
PubChem CID162257850
Molecular FormulaC15H8BrCl2F3N4
Molecular Weight452.06 g/mol
Exact Mass449.93
IUPAC Name3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
SMILES[C-]#[N+]c1nn2c(c1Br)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2
InChIInChI=1S/C15H8BrCl2F3N4/c1-3-14(6-17)8-4-7(15(19,20)21)5-9(18)11(8)25-13(23-14)10(16)12(22-2)24-25/h3-5,23H,1,6H2
InChIKeyZYVKBDWCGCJZTR-UHFFFAOYSA-N
XLogP5.90
TPSA34.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.06
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

9-chloro-5-(chloromethyl)-5-ethenyl-3-ethylsulfinyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline
CID 161170927
9-chloro-5-(cyanomethyl)-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfanyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028426
2-[9-chloro-5-[(dimethylamino)methyl]-2-isocyano-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazolin-5-yl]acetonitrile
CID 161231655
7-benzyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4,6-dihydropyrazolo[5,4-d][1,3]oxazine
CID 177084635
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(isocyanomethyl)pyrazol-5-amine
CID 20717097
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-ethenyl-1,2,4-triazole
CID 22645637
4-bromo-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 14402643
9-chloro-5-(1,2-dihydroxyethyl)-5-(2,2,2-trifluoroethyl)-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028459
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-ethenyl-3,5-dimethylpyrazole
CID 21188130
9-chloro-5-(cyanomethyl)-5-(hydroxymethyl)-3-methylsulfinyl-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028453
9-chloro-5-ethenyl-7-(trifluoromethyl)-3-(trifluoromethylsulfinyl)-4,5-dihydropyrazolo[1,5-a]quinazoline-2-carbonitrile
CID 155028447
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-N-(pyridin-2-ylmethyl)-4-(trifluoromethylsulfanyl)pyrazol-5-amine
CID 59712254

Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The IUPAC name of 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline (CID 162257850) is 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline.
What is the SMILES notation for 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The canonical SMILES for 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline is [C-]#[N+]c1nn2c(c1Br)NC(C=C)(CCl)c1cc(C(F)(F)F)cc(Cl)c1-2.
What is the InChIKey of 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
The InChIKey is ZYVKBDWCGCJZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrCl2F3N4/c1-3-14(6-17)8-4-7(15(19,20)21)5-9(18)11(8)25-13(23-14)10(16)12(22-2)24-25/h3-5,23H,1,6H2.
What are the key properties of 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline?
3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline has a molecular weight of 452.06 g/mol, XLogP of 5.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-chloro-5-(chloromethyl)-5-ethenyl-2-isocyano-7-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline is sourced from PubChem (CID 162257850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).