4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one

C19H13BrF4N2O — CID 68680234

IUPAC4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one
SMILESO=c1c(Br)c(C2CC2)n(Cc2ccc(F)cc2F)n1-c1cc(F)ccc1F
InChIInChI=1S/C19H13BrF4N2O/c20-17-18(10-1-2-10)25(9-11-3-4-12(21)7-15(11)24)26(19(17)27)16-8-13(22)5-6-14(16)23/h3-8,10H,1-2,9H2
InChIKeyFFOVPPDHSYPRJJ-UHFFFAOYSA-N
MW441.22 g/mol
LogP4.88
Rot. Bonds4

About 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one

4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one (PubChem CID 68680234) has the molecular formula C19H13BrF4N2O and a molecular weight of 441.22 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one
PubChem CID68680234
Molecular FormulaC19H13BrF4N2O
Molecular Weight441.22 g/mol
Exact Mass440.01
IUPAC Name4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one
SMILESO=c1c(Br)c(C2CC2)n(Cc2ccc(F)cc2F)n1-c1cc(F)ccc1F
InChIInChI=1S/C19H13BrF4N2O/c20-17-18(10-1-2-10)25(9-11-3-4-12(21)7-15(11)24)26(19(17)27)16-8-13(22)5-6-14(16)23/h3-8,10H,1-2,9H2
InChIKeyFFOVPPDHSYPRJJ-UHFFFAOYSA-N
XLogP4.88
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 54.88
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-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one?
The IUPAC name of 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one (CID 68680234) is 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one.
What is the SMILES notation for 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one?
The canonical SMILES for 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one is O=c1c(Br)c(C2CC2)n(Cc2ccc(F)cc2F)n1-c1cc(F)ccc1F.
What is the InChIKey of 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one?
The InChIKey is FFOVPPDHSYPRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrF4N2O/c20-17-18(10-1-2-10)25(9-11-3-4-12(21)7-15(11)24)26(19(17)27)16-8-13(22)5-6-14(16)23/h3-8,10H,1-2,9H2.
What are the key properties of 4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one?
4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one has a molecular weight of 441.22 g/mol, XLogP of 4.88, 4 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-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one is sourced from PubChem (CID 68680234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).