2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one

C14H10BrFN4O — CID 136771732

IUPAC2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(-c3ccc(F)c(Br)c3)n2)cn1
InChIInChI=1S/C14H10BrFN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-11(16)10(15)4-8/h2-7H,1H3,(H,18,19,21)
InChIKeyBQNJULPFEZOLEY-UHFFFAOYSA-N
MW349.16 g/mol
LogP2.74
Rot. Bonds2

About 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one

2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 136771732) has the molecular formula C14H10BrFN4O and a molecular weight of 349.16 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
PubChem CID136771732
Molecular FormulaC14H10BrFN4O
Molecular Weight349.16 g/mol
Exact Mass348.00
IUPAC Name2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(-c3ccc(F)c(Br)c3)n2)cn1
InChIInChI=1S/C14H10BrFN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-11(16)10(15)4-8/h2-7H,1H3,(H,18,19,21)
InChIKeyBQNJULPFEZOLEY-UHFFFAOYSA-N
XLogP2.74
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.16
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chloro-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771836
2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136782050
4-(1-methylpyrazol-4-yl)-2-thiophen-2-yl-1H-pyrimidin-6-one
CID 136980831
4-cyclopropyl-2-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 135975402
2-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771794
4-(1-methylpyrazol-4-yl)-2-(1-methylsulfonylethyl)-1H-pyrimidin-6-one
CID 136771755
5-(3-bromo-4-fluorophenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 137159755
2-(2-aminopropan-2-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771917
2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136980824
2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771798
2-[amino(cyclopropyl)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136980837
2-(3-aminopentan-3-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771918

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one (CID 136771732) is 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one is Cn1cc(-c2cc(=O)[nH]c(-c3ccc(F)c(Br)c3)n2)cn1.
What is the InChIKey of 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is BQNJULPFEZOLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-11(16)10(15)4-8/h2-7H,1H3,(H,18,19,21).
What are the key properties of 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 349.16 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136771732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).