4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole

C17H16Cl4N8O2S — CID 161040970

IUPAC4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole
SMILESCS(=O)(=O)c1nc(Cl)cc(Cl)n1.Cc1ccn(-c2nc(Cl)cc(Cl)n2)n1.Cc1ccn[nH]1
InChIInChI=1S/C8H6Cl2N4.C5H4Cl2N2O2S.C4H6N2/c1-5-2-3-14(13-5)8-11-6(9)4-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4-2-3-5-6-4/h2-4H,1H3;2H,1H3;2-3H,1H3,(H,5,6)
InChIKeyUAWLODDCDLZISX-UHFFFAOYSA-N
MW538.25 g/mol
LogP4.18
Rot. Bonds2

About 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole

4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole (PubChem CID 161040970) has the molecular formula C17H16Cl4N8O2S and a molecular weight of 538.25 g/mol. Its IUPAC name is 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole.

Molecular Properties

Compound Name4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole
PubChem CID161040970
Molecular FormulaC17H16Cl4N8O2S
Molecular Weight538.25 g/mol
Exact Mass535.99
IUPAC Name4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole
SMILESCS(=O)(=O)c1nc(Cl)cc(Cl)n1.Cc1ccn(-c2nc(Cl)cc(Cl)n2)n1.Cc1ccn[nH]1
InChIInChI=1S/C8H6Cl2N4.C5H4Cl2N2O2S.C4H6N2/c1-5-2-3-14(13-5)8-11-6(9)4-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4-2-3-5-6-4/h2-4H,1H3;2H,1H3;2-3H,1H3,(H,5,6)
InChIKeyUAWLODDCDLZISX-UHFFFAOYSA-N
XLogP4.18
TPSA132.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.25
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-chloro-N-(4,4-difluorocyclohexyl)-2-(3-methylpyrazol-1-yl)pyrimidin-4-amine;4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;4,4-difluorocyclohexan-1-amine;5-methyl-1H-pyrazole
CID 160512773
4,6-dichloro-2-(3,5-dimethylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;3,5-dimethyl-1H-pyrazole
CID 157574558
2-chloro-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine;2,4-dichloropyrimidine;5-methyl-1H-pyrazol-3-amine
CID 158695415
2-chloro-4-methyl-6-methylsulfanylpyrimidine;2,4-dichloro-6-methylpyrimidine;4-methyl-2-(3-methylpyrazol-1-yl)-6-methylsulfanylpyrimidine;4-methyl-2-(3-methylpyrazol-1-yl)-6-methylsulfonylpyrimidine;5-methyl-1H-pyrazole
CID 159905983
4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;methane;5-methyl-1H-pyrazole
CID 161256188

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole?
The IUPAC name of 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole (CID 161040970) is 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole.
What is the SMILES notation for 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole?
The canonical SMILES for 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole is CS(=O)(=O)c1nc(Cl)cc(Cl)n1.Cc1ccn(-c2nc(Cl)cc(Cl)n2)n1.Cc1ccn[nH]1.
What is the InChIKey of 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole?
The InChIKey is UAWLODDCDLZISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Cl2N4.C5H4Cl2N2O2S.C4H6N2/c1-5-2-3-14(13-5)8-11-6(9)4-7(10)12-8;1-12(10,11)5-8-3(6)2-4(7)9-5;1-4-2-3-5-6-4/h2-4H,1H3;2H,1H3;2-3H,1H3,(H,5,6).
What are the key properties of 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole?
4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole has a molecular weight of 538.25 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-2-(3-methylpyrazol-1-yl)pyrimidine;4,6-dichloro-2-methylsulfonylpyrimidine;5-methyl-1H-pyrazole is sourced from PubChem (CID 161040970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).