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

C13H11BrF2N2O — CID 68678836

IUPAC4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C13H11BrF2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-5-4-8(15)6-9(10)16/h4-7H,2-3H2,1H3
InChIKeyDKHAXMAAXAUUJA-UHFFFAOYSA-N
MW329.14 g/mol
LogP3.09
Rot. Bonds2

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

4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one (PubChem CID 68678836) has the molecular formula C13H11BrF2N2O and a molecular weight of 329.14 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one
PubChem CID68678836
Molecular FormulaC13H11BrF2N2O
Molecular Weight329.14 g/mol
Exact Mass328.00
IUPAC Name4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccc(F)cc1F
InChIInChI=1S/C13H11BrF2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-5-4-8(15)6-9(10)16/h4-7H,2-3H2,1H3
InChIKeyDKHAXMAAXAUUJA-UHFFFAOYSA-N
XLogP3.09
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.14
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one
CID 68679367
4-bromo-5-cyclopropyl-2-(2,5-dichlorophenyl)-1-methylpyrazol-3-one
CID 68678589
4-bromo-5-cyclopropyl-2-(2,5-difluorophenyl)-1-[(2,4-difluorophenyl)methyl]pyrazol-3-one
CID 68680234
5-cyclopropyl-2-(2,4-difluorophenyl)-4H-pyrazol-3-one
CID 63352773
1-(2,4-difluorophenyl)-4-methylpiperidine-2,6-dione
CID 2732328
5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole-4-carboxylic acid
CID 28606361
(1R,7S)-4-(2,4-difluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;(1R,7S)-4-(2,4-difluorophenyl)-1,10,10-trimethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one;methane
CID 161015038
3-(2,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 43402830
4-(chloromethyl)-5-cyclopropyl-1-(2,4-difluorophenyl)pyrazole
CID 66439229
1-(2,4-difluorophenyl)-3-propan-2-ylpiperazine-2,5-dione
CID 64957903
5-cyclopropyl-2-(2,4-difluorophenyl)-1-(pyridin-2-ylmethyl)pyrazol-3-one
CID 68680239
3-(2,4-difluorophenyl)-1,5-dimethylimidazolidine-2,4-dione
CID 55096890

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one (CID 68678836) is 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one is Cn1c(C2CC2)c(Br)c(=O)n1-c1ccc(F)cc1F.
What is the InChIKey of 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one?
The InChIKey is DKHAXMAAXAUUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrF2N2O/c1-17-12(7-2-3-7)11(14)13(19)18(17)10-5-4-8(15)6-9(10)16/h4-7H,2-3H2,1H3.
What are the key properties of 4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one?
4-bromo-5-cyclopropyl-2-(2,4-difluorophenyl)-1-methylpyrazol-3-one has a molecular weight of 329.14 g/mol, XLogP of 3.09, 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-(2,4-difluorophenyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 68678836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).