3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one

C12H9BrFN5O — CID 141259657

IUPAC3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
SMILESNc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O/c13-6-3-5(1-2-7(6)14)9-11(18-19-12(9)20)10-8(15)4-16-17-10/h1-4,9H,15H2,(H,16,17)(H,19,20)
InChIKeyYIIUBLOKXDTZQN-UHFFFAOYSA-N
MW338.14 g/mol
LogP1.51
Rot. Bonds2

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

3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one (PubChem CID 141259657) has the molecular formula C12H9BrFN5O and a molecular weight of 338.14 g/mol. Its IUPAC name is 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one.

Molecular Properties

Compound Name3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
PubChem CID141259657
Molecular FormulaC12H9BrFN5O
Molecular Weight338.14 g/mol
Exact Mass337.00
IUPAC Name3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one
SMILESNc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H9BrFN5O/c13-6-3-5(1-2-7(6)14)9-11(18-19-12(9)20)10-8(15)4-16-17-10/h1-4,9H,15H2,(H,16,17)(H,19,20)
InChIKeyYIIUBLOKXDTZQN-UHFFFAOYSA-N
XLogP1.51
TPSA96.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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
2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,4-dihydropyrazol-3-yl]-1H-pyrazol-5-yl]amino]ethyl methanesulfonate
CID 141259636
5-(3-bromo-4-fluorophenyl)-1H-pyrazole-4-carboxylic acid
CID 62913159
5-[4-(3-chloro-4-fluorophenyl)-1H-pyrazol-5-yl]-1H-pyrazol-4-amine
CID 141367860
5-(4-bromophenyl)-4-fluoro-1H-pyrazole
CID 136576038
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-4-oxo-3,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7305624
(4-amino-3-pyridinyl)-(3-bromo-4-fluorophenyl)methanone
CID 82809025
5-(4-fluoro-1H-indol-2-yl)-1H-pyrazol-4-amine
CID 137016959
5-(3-bromo-4-fluorophenyl)-1,5,7,8,9,10-hexahydropyrano[3,4-b][1,7]naphthyridine-4,6-dione;hydrochloride
CID 18000995
(4R)-4-(3-bromo-4-fluorophenyl)imidazolidin-2-one
CID 130723631
(5S)-7-amino-5-(3-bromo-4-fluorophenyl)-2,4-dioxo-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 7679460
4-(3-bromo-4-fluorophenyl)-2-(tert-butylamino)-1,4-dihydroimidazol-5-one
CID 82998450

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one?
The IUPAC name of 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one (CID 141259657) is 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one.
What is the SMILES notation for 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one?
The canonical SMILES for 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one is Nc1cn[nH]c1C1=NNC(=O)C1c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one?
The InChIKey is YIIUBLOKXDTZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O/c13-6-3-5(1-2-7(6)14)9-11(18-19-12(9)20)10-8(15)4-16-17-10/h1-4,9H,15H2,(H,16,17)(H,19,20).
What are the key properties of 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one?
3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one has a molecular weight of 338.14 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1H-pyrazol-5-yl)-4-(3-bromo-4-fluorophenyl)-1,4-dihydropyrazol-5-one is sourced from PubChem (CID 141259657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).