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

C14H10BrClN4O — CID 136782050

IUPAC2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(-c3ccc(Br)c(Cl)c3)n2)cn1
InChIInChI=1S/C14H10BrClN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-10(15)11(16)4-8/h2-7H,1H3,(H,18,19,21)
InChIKeyTYVJMBVFIXBVSV-UHFFFAOYSA-N
MW365.62 g/mol
LogP3.25
Rot. Bonds2

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

2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one (PubChem CID 136782050) has the molecular formula C14H10BrClN4O and a molecular weight of 365.62 g/mol. Its IUPAC name is 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
PubChem CID136782050
Molecular FormulaC14H10BrClN4O
Molecular Weight365.62 g/mol
Exact Mass363.97
IUPAC Name2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
SMILESCn1cc(-c2cc(=O)[nH]c(-c3ccc(Br)c(Cl)c3)n2)cn1
InChIInChI=1S/C14H10BrClN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-10(15)11(16)4-8/h2-7H,1H3,(H,18,19,21)
InChIKeyTYVJMBVFIXBVSV-UHFFFAOYSA-N
XLogP3.25
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.62
LogP ≤ 53.25
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-(3-bromo-4-fluorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771732
4-(1-methylpyrazol-4-yl)-2-thiophen-2-yl-1H-pyrimidin-6-one
CID 136980831
2-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771794
4-cyclopropyl-2-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 135975402
4-(1-methylpyrazol-4-yl)-2-(1-methylsulfonylethyl)-1H-pyrimidin-6-one
CID 136771755
2-[(dimethylamino)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136980824
2-(2-aminopropan-2-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771917
2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771798
2-(4-bromo-3-chlorophenyl)-5-fluoro-4-methyl-1H-pyrimidin-6-one
CID 136954365
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-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one (CID 136782050) is 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one is Cn1cc(-c2cc(=O)[nH]c(-c3ccc(Br)c(Cl)c3)n2)cn1.
What is the InChIKey of 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
The InChIKey is TYVJMBVFIXBVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O/c1-20-7-9(6-17-20)12-5-13(21)19-14(18-12)8-2-3-10(15)11(16)4-8/h2-7H,1H3,(H,18,19,21).
What are the key properties of 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one?
2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one has a molecular weight of 365.62 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-chlorophenyl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136782050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).