1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole

C15H16N4O2S — CID 118864180

IUPAC1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
SMILESCn1cc(Cn2cc(-c3cccc(S(C)(=O)=O)c3)cn2)cn1
InChIInChI=1S/C15H16N4O2S/c1-18-9-12(7-16-18)10-19-11-14(8-17-19)13-4-3-5-15(6-13)22(2,20)21/h3-9,11H,10H2,1-2H3
InChIKeyWMUAUDVHENODTB-UHFFFAOYSA-N
MW316.39 g/mol
LogP1.74
Rot. Bonds4

About 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole

1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole (PubChem CID 118864180) has the molecular formula C15H16N4O2S and a molecular weight of 316.39 g/mol. Its IUPAC name is 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole.

Molecular Properties

Compound Name1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
PubChem CID118864180
Molecular FormulaC15H16N4O2S
Molecular Weight316.39 g/mol
Exact Mass316.10
IUPAC Name1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
SMILESCn1cc(Cn2cc(-c3cccc(S(C)(=O)=O)c3)cn2)cn1
InChIInChI=1S/C15H16N4O2S/c1-18-9-12(7-16-18)10-19-11-14(8-17-19)13-4-3-5-15(6-13)22(2,20)21/h3-9,11H,10H2,1-2H3
InChIKeyWMUAUDVHENODTB-UHFFFAOYSA-N
XLogP1.74
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.39
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole?
The IUPAC name of 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole (CID 118864180) is 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole.
What is the SMILES notation for 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole?
The canonical SMILES for 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole is Cn1cc(Cn2cc(-c3cccc(S(C)(=O)=O)c3)cn2)cn1.
What is the InChIKey of 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole?
The InChIKey is WMUAUDVHENODTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O2S/c1-18-9-12(7-16-18)10-19-11-14(8-17-19)13-4-3-5-15(6-13)22(2,20)21/h3-9,11H,10H2,1-2H3.
What are the key properties of 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole?
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole has a molecular weight of 316.39 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole is sourced from PubChem (CID 118864180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).