4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one

C16H17BrFN5O2 — CID 141259629

IUPAC4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESCOCCCNc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFN5O2/c1-25-6-2-5-19-12-8-20-21-14(12)15-13(16(24)23-22-15)9-3-4-11(18)10(17)7-9/h3-4,7-8,13,19H,2,5-6H2,1H3,(H,20,21)(H,23,24)
InChIKeyXMHULUPYVCKWJW-UHFFFAOYSA-N
MW410.25 g/mol
LogP2.38
Rot. Bonds7

About 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one

4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (PubChem CID 141259629) has the molecular formula C16H17BrFN5O2 and a molecular weight of 410.25 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
PubChem CID141259629
Molecular FormulaC16H17BrFN5O2
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Name4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one
SMILESCOCCCNc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C16H17BrFN5O2/c1-25-6-2-5-19-12-8-20-21-14(12)15-13(16(24)23-22-15)9-3-4-11(18)10(17)7-9/h3-4,7-8,13,19H,2,5-6H2,1H3,(H,20,21)(H,23,24)
InChIKeyXMHULUPYVCKWJW-UHFFFAOYSA-N
XLogP2.38
TPSA91.40 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
CID 141259657
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
CID 141259636
3-bromo-4-fluoro-N-(4-methoxybutyl)aniline
CID 115776909
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-1-N-(3-methoxypropyl)benzene-1,2-diamine
CID 168581737
N-(3-bromo-4-fluorophenyl)-3-methoxypropane-1-sulfonamide
CID 104779607
4-bromo-2-fluoro-6-(3-methoxypropylamino)benzamide
CID 133423424
5-chloro-2-fluoro-N-(4-methoxybutyl)aniline
CID 115735656
6-fluoro-7-(3-methoxypropylamino)-1H-quinolin-2-one
CID 68985503
3-bromo-4-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]aniline
CID 115909467
2,3,4-trifluoro-N-(4-methoxybutyl)aniline
CID 115735659
N-(5-chloro-2-methylphenyl)-5-(3-methoxypropylamino)pyridine-2-carboxamide
CID 109184481

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one (CID 141259629) is 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is COCCCNc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
The InChIKey is XMHULUPYVCKWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN5O2/c1-25-6-2-5-19-12-8-20-21-14(12)15-13(16(24)23-22-15)9-3-4-11(18)10(17)7-9/h3-4,7-8,13,19H,2,5-6H2,1H3,(H,20,21)(H,23,24).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one?
4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one has a molecular weight of 410.25 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-3-[4-(3-methoxypropylamino)-1H-pyrazol-5-yl]-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).