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

C12H14Cl2N4O — CID 114582172

IUPAC6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2cnc(Cl)cc2=O)c1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-3-8-12(14)9(18(4-2)16-8)6-17-7-15-10(13)5-11(17)19/h5,7H,3-4,6H2,1-2H3
InChIKeyURSLXUIRYMCQJA-UHFFFAOYSA-N
MW301.18 g/mol
LogP2.38
Rot. Bonds4

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

6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one (PubChem CID 114582172) has the molecular formula C12H14Cl2N4O and a molecular weight of 301.18 g/mol. Its IUPAC name is 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
PubChem CID114582172
Molecular FormulaC12H14Cl2N4O
Molecular Weight301.18 g/mol
Exact Mass300.05
IUPAC Name6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one
SMILESCCc1nn(CC)c(Cn2cnc(Cl)cc2=O)c1Cl
InChIInChI=1S/C12H14Cl2N4O/c1-3-8-12(14)9(18(4-2)16-8)6-17-7-15-10(13)5-11(17)19/h5,7H,3-4,6H2,1-2H3
InChIKeyURSLXUIRYMCQJA-UHFFFAOYSA-N
XLogP2.38
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
CID 79107443
3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66341157
6-chloro-3-[(3,5-dimethylphenyl)methyl]pyrimidin-4-one
CID 114582049
3-[(4-bromo-1,3-diethylpyrazol-5-yl)methyl]-6-chloro-2-methylpyrimidin-4-one
CID 114581952
6-chloro-3-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]pyrimidin-4-one
CID 114582219
6-chloro-3-[(2-propyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
CID 114582074
5,6-dichloro-3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]pyrimidin-4-one
CID 114583038
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(3,5-dichlorophenyl)ethanamine
CID 105001430
2-(4-chloro-1,3-diethylpyrazol-5-yl)-1-(2-methyl-4-pyridinyl)ethanone
CID 106754690
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]propan-2-amine
CID 66406268
4-[(4-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 114582271
6-chloro-3-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 114582051

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one (CID 114582172) is 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one is CCc1nn(CC)c(Cn2cnc(Cl)cc2=O)c1Cl.
What is the InChIKey of 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one?
The InChIKey is URSLXUIRYMCQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N4O/c1-3-8-12(14)9(18(4-2)16-8)6-17-7-15-10(13)5-11(17)19/h5,7H,3-4,6H2,1-2H3.
What are the key properties of 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one?
6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one has a molecular weight of 301.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114582172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).