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

C13H12BrFN2O — CID 68679367

IUPAC4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1F
InChIInChI=1S/C13H12BrFN2O/c1-16-12(8-6-7-8)11(14)13(18)17(16)10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3
InChIKeyMBXPGXXSHJVOOM-UHFFFAOYSA-N
MW311.15 g/mol
LogP2.95
Rot. Bonds2

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

4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one (PubChem CID 68679367) has the molecular formula C13H12BrFN2O and a molecular weight of 311.15 g/mol. Its IUPAC name is 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one.

Molecular Properties

Compound Name4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one
PubChem CID68679367
Molecular FormulaC13H12BrFN2O
Molecular Weight311.15 g/mol
Exact Mass310.01
IUPAC Name4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one
SMILESCn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1F
InChIInChI=1S/C13H12BrFN2O/c1-16-12(8-6-7-8)11(14)13(18)17(16)10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3
InChIKeyMBXPGXXSHJVOOM-UHFFFAOYSA-N
XLogP2.95
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.15
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-5-cyclopropyl-1-methyl-2-phenylpyrazol-3-one
CID 68676898
(1R)-4-(2-fluorophenyl)-1,3,10,10-tetramethyl-3,4-diazatricyclo[5.2.1.02,6]dec-2(6)-en-5-one
CID 163443078
4-amino-5-cyclopropyl-2-(2-fluorophenyl)-1H-pyrazol-3-one
CID 103994907
4-(2-bromo-6-fluoroanilino)-1-methyl-3,4-dihydroquinolin-2-one
CID 107598216
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35294439
1-tert-butyl-3-(2-fluorophenyl)imidazolidine-2,4-dione
CID 79257527
5-(2-chloro-4-cyclopropylphenyl)-N-[1-(2-fluorophenyl)-2,3-dimethyl-5-oxopyrazol-4-yl]-4-methyl-1,2-oxazole-3-carboxamide
CID 118514742
5-cyclopropyl-1-methyl-2-naphthalen-1-ylpyrazol-3-one
CID 68678117
1-[(2-bromo-3-fluorophenyl)methyl]-3-methyl-4H-quinazolin-2-one
CID 82009936
5-cyclopropyl-2-(2-fluorophenyl)-1H-pyrazole-3-thione
CID 63353958
4-chloro-5-cyclopropyl-1-(2-fluorophenyl)-3-(trifluoromethyl)pyrazole
CID 141307737
5-cyclobutyl-1-(2-fluorophenyl)triazole-4-carbaldehyde
CID 82196547

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one?
The IUPAC name of 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one (CID 68679367) is 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one.
What is the SMILES notation for 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one?
The canonical SMILES for 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one is Cn1c(C2CC2)c(Br)c(=O)n1-c1ccccc1F.
What is the InChIKey of 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one?
The InChIKey is MBXPGXXSHJVOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrFN2O/c1-16-12(8-6-7-8)11(14)13(18)17(16)10-5-3-2-4-9(10)15/h2-5,8H,6-7H2,1H3.
What are the key properties of 4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one?
4-bromo-5-cyclopropyl-2-(2-fluorophenyl)-1-methylpyrazol-3-one has a molecular weight of 311.15 g/mol, XLogP of 2.95, 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-fluorophenyl)-1-methylpyrazol-3-one is sourced from PubChem (CID 68679367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).