2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate

C15H15BrFN5O4S — CID 141259636

IUPAC2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNc1[nH]ncc1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H15BrFN5O4S/c1-27(24,25)26-5-4-18-14-9(7-19-21-14)13-12(15(23)22-20-13)8-2-3-11(17)10(16)6-8/h2-3,6-7,12H,4-5H2,1H3,(H,22,23)(H2,18,19,21)
InChIKeyBREQLBLSMQFMHD-UHFFFAOYSA-N
MW460.29 g/mol
LogP1.32
Rot. Bonds7

About 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate

2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate (PubChem CID 141259636) has the molecular formula C15H15BrFN5O4S and a molecular weight of 460.29 g/mol. Its IUPAC name is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
PubChem CID141259636
Molecular FormulaC15H15BrFN5O4S
Molecular Weight460.29 g/mol
Exact Mass459.00
IUPAC Name2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCNc1[nH]ncc1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C15H15BrFN5O4S/c1-27(24,25)26-5-4-18-14-9(7-19-21-14)13-12(15(23)22-20-13)8-2-3-11(17)10(16)6-8/h2-3,6-7,12H,4-5H2,1H3,(H,22,23)(H2,18,19,21)
InChIKeyBREQLBLSMQFMHD-UHFFFAOYSA-N
XLogP1.32
TPSA125.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.29
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
CID 141259629
N-[3-[[4-[5-oxo-4-[3-(trifluoromethyl)phenyl]-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]propyl]methanesulfonamide
CID 141259666
3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
CID 141259657
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
N-(5-bromo-2-fluorophenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 54929733
N-[(5-bromo-2-fluorophenyl)methyl]-5-methyl-1H-pyrazole-4-sulfonamide
CID 61301023
2-(4-methylanilino)ethyl methanesulfonate
CID 90045939
4-(3-bromo-4-fluorophenyl)-2-(tert-butylamino)-1,4-dihydroimidazol-5-one
CID 82998450
4-(3-bromo-4-fluorophenoxy)-N-methylbutan-1-amine
CID 83234496
N-(5-bromo-4-fluoro-2-methylphenyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 103223919
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
4-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)butyl methanesulfonate
CID 86615155

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate?
The IUPAC name of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate (CID 141259636) is 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate.
What is the SMILES notation for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate?
The canonical SMILES for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate is CS(=O)(=O)OCCNc1[nH]ncc1C1=NNC(=O)C1c1ccc(F)c(Br)c1.
What is the InChIKey of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate?
The InChIKey is BREQLBLSMQFMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN5O4S/c1-27(24,25)26-5-4-18-14-9(7-19-21-14)13-12(15(23)22-20-13)8-2-3-11(17)10(16)6-8/h2-3,6-7,12H,4-5H2,1H3,(H,22,23)(H2,18,19,21).
What are the key properties of 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate?
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate has a molecular weight of 460.29 g/mol, XLogP of 1.32, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate is sourced from PubChem (CID 141259636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).