[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol

C19H22N4O4S — CID 129179148

IUPAC[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol
SMILESCOC(O)c1cc(-c2cnc(S(C)(=O)=O)nc2)cc(-c2c(C)cnn2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-11-8-22-23(3)17(11)15-6-13(7-16(12(15)2)18(24)27-4)14-9-20-19(21-10-14)28(5,25)26/h6-10,18,24H,1-5H3
InChIKeyPNIFGQBJZHRILI-UHFFFAOYSA-N
MW402.48 g/mol
LogP2.20
Rot. Bonds5

About [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol

[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol (PubChem CID 129179148) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol.

Molecular Properties

Compound Name[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol
PubChem CID129179148
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol
SMILESCOC(O)c1cc(-c2cnc(S(C)(=O)=O)nc2)cc(-c2c(C)cnn2C)c1C
InChIInChI=1S/C19H22N4O4S/c1-11-8-22-23(3)17(11)15-6-13(7-16(12(15)2)18(24)27-4)14-9-20-19(21-10-14)28(5,25)26/h6-10,18,24H,1-5H3
InChIKeyPNIFGQBJZHRILI-UHFFFAOYSA-N
XLogP2.20
TPSA107.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol?
The IUPAC name of [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol (CID 129179148) is [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol.
What is the SMILES notation for [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol?
The canonical SMILES for [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol is COC(O)c1cc(-c2cnc(S(C)(=O)=O)nc2)cc(-c2c(C)cnn2C)c1C.
What is the InChIKey of [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol?
The InChIKey is PNIFGQBJZHRILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-11-8-22-23(3)17(11)15-6-13(7-16(12(15)2)18(24)27-4)14-9-20-19(21-10-14)28(5,25)26/h6-10,18,24H,1-5H3.
What are the key properties of [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol?
[3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol has a molecular weight of 402.48 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,4-dimethylpyrazol-5-yl)-2-methyl-5-(2-methylsulfonylpyrimidin-5-yl)phenyl]-methoxymethanol is sourced from PubChem (CID 129179148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).