2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one

C12H13BrN2O — CID 63561461

IUPAC2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C12H13BrN2O/c1-3-11-8(2)12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3
InChIKeyCFUWKHGNVGSILI-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.20
Rot. Bonds2

About 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one

2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one (PubChem CID 63561461) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one
PubChem CID63561461
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one
SMILESCCC1=NN(c2ccc(Br)cc2)C(=O)C1C
InChIInChI=1S/C12H13BrN2O/c1-3-11-8(2)12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3
InChIKeyCFUWKHGNVGSILI-UHFFFAOYSA-N
XLogP3.20
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Mci-186
CID 4021
3,4-Dimethyl-1-phenyl-1H-pyrazol-5(4H)-one
CID 86633
3H-Pyrazol-3-one, 2,4-dihydro-4,4,5-trimethyl-2-phenyl-
CID 136765
2-phenyl-3a,4,5,6-tetrahydrocyclopenta[c]pyrazol-3(2H)-one
CID 2877964
1-phenyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
CID 608697
5-methyl-4-(2-methylpropyl)-2-phenyl-4H-pyrazol-3-one
CID 10149150
2-Phenyl-5-(prop-1-en-2-yl)-2,4-dihydro-3H-pyrazol-3-one
CID 13415382
3-tert-Butyl-1-phenyl-2-pyrazolin-5-one
CID 245718
3H-Pyrazol-3-one, 5-ethyl-2,4-dihydro-2-phenyl-
CID 770565
1-(4-bromophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
CID 1201017
4-Cyclopropyl-5-methyl-2-phenyl-2,4-dihydro-3H-pyrazol-3-one
CID 44420254
4,4-Dibromo-5-methyl-2-phenyl-2,4-dihydro-3h-pyrazol-3-one
CID 285802

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one?
The IUPAC name of 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one (CID 63561461) is 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one.
What is the SMILES notation for 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one?
The canonical SMILES for 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one is CCC1=NN(c2ccc(Br)cc2)C(=O)C1C.
What is the InChIKey of 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one?
The InChIKey is CFUWKHGNVGSILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-11-8(2)12(16)15(14-11)10-6-4-9(13)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one?
2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one has a molecular weight of 281.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-ethyl-4-methyl-4H-pyrazol-3-one is sourced from PubChem (CID 63561461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).