4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one

C13H11BrCl2N2O — CID 68678589

IUPAC4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11BrCl2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-6-8(15)4-5-9(10)16/h4-7H,2-3H2,1H3
InChIKeyMIBCAQDJZBDBOB-UHFFFAOYSA-N
MW362.05 g/mol
LogP4.12
Rot. Bonds2

About 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one

4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one (PubChem CID 68678589) has the molecular formula C13H11BrCl2N2O and a molecular weight of 362.05 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one
PubChem CID68678589
Molecular FormulaC13H11BrCl2N2O
Molecular Weight362.05 g/mol
Exact Mass359.94
IUPAC Name4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H11BrCl2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-6-8(15)4-5-9(10)16/h4-7H,2-3H2,1H3
InChIKeyMIBCAQDJZBDBOB-UHFFFAOYSA-N
XLogP4.12
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one (CID 68678589) is 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one is Cn1c(C2CC2)c(Br)c(=O)n1-c1cc(Cl)ccc1Cl.
What is the InChIKey of 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one?
The InChIKey is MIBCAQDJZBDBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-6-8(15)4-5-9(10)16/h4-7H,2-3H2,1H3.
What are the key properties of 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one?
4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one has a molecular weight of 362.05 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 68678589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).