5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one

C11H11Cl3N4O — CID 114583038

IUPAC5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
SMILESCCn1nc(C)c(Cl)c1Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H11Cl3N4O/c1-3-18-7(8(12)6(2)16-18)4-17-5-15-10(14)9(13)11(17)19/h5H,3-4H2,1-2H3
InChIKeyOOMBREATAAAHBR-UHFFFAOYSA-N
MW321.60 g/mol
LogP2.78
Rot. Bonds3

About 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one

5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one (PubChem CID 114583038) has the molecular formula C11H11Cl3N4O and a molecular weight of 321.60 g/mol. Its IUPAC name is 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
PubChem CID114583038
Molecular FormulaC11H11Cl3N4O
Molecular Weight321.60 g/mol
Exact Mass320.00
IUPAC Name5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
SMILESCCn1nc(C)c(Cl)c1Cn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C11H11Cl3N4O/c1-3-18-7(8(12)6(2)16-18)4-17-5-15-10(14)9(13)11(17)19/h5H,3-4H2,1-2H3
InChIKeyOOMBREATAAAHBR-UHFFFAOYSA-N
XLogP2.78
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.60
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-1,3-thiazol-2-one
CID 116622694
3-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methyl]-6-chloro-5-methoxypyrimidin-4-one
CID 114585298
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-4-methylpyridin-2-one
CID 104505777
5-amino-3-bromo-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-2-one
CID 80501785
4,5-dibromo-2-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridazin-3-one
CID 114386416
5,6-dichloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582920
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]piperazine-2,6-dione
CID 66061094
5,6-dichloro-3-(2-methoxyethyl)pyrimidin-4-one
CID 114583146
1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]-7-ethylindole
CID 116618789
5,6-dichloro-3-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrimidin-4-one
CID 114583187
3-amino-1-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyridin-4-one
CID 82990835
5,6-dichloro-3-pent-3-ynylpyrimidin-4-one
CID 114583206

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one (CID 114583038) is 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one is CCn1nc(C)c(Cl)c1Cn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one?
The InChIKey is OOMBREATAAAHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl3N4O/c1-3-18-7(8(12)6(2)16-18)4-17-5-15-10(14)9(13)11(17)19/h5H,3-4H2,1-2H3.
What are the key properties of 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one?
5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one has a molecular weight of 321.60 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).