3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole

C20H22N6O3S — CID 19588102

IUPAC3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2nc(-c3cnn(C)c3C)cc2-c2cnn(C)c2C)cc1
InChIInChI=1S/C20H22N6O3S/c1-13-17(11-21-24(13)3)19-10-20(18-12-22-25(4)14(18)2)26(23-19)30(27,28)16-8-6-15(29-5)7-9-16/h6-12H,1-5H3
InChIKeyKTTNVYKVPJKLEQ-UHFFFAOYSA-N
MW426.50 g/mol
LogP2.55
Rot. Bonds5

About 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole

3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole (PubChem CID 19588102) has the molecular formula C20H22N6O3S and a molecular weight of 426.50 g/mol. Its IUPAC name is 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
PubChem CID19588102
Molecular FormulaC20H22N6O3S
Molecular Weight426.50 g/mol
Exact Mass426.15
IUPAC Name3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2nc(-c3cnn(C)c3C)cc2-c2cnn(C)c2C)cc1
InChIInChI=1S/C20H22N6O3S/c1-13-17(11-21-24(13)3)19-10-20(18-12-22-25(4)14(18)2)26(23-19)30(27,28)16-8-6-15(29-5)7-9-16/h6-12H,1-5H3
InChIKeyKTTNVYKVPJKLEQ-UHFFFAOYSA-N
XLogP2.55
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The IUPAC name of 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole (CID 19588102) is 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole.
What is the SMILES notation for 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The canonical SMILES for 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole is COc1ccc(S(=O)(=O)n2nc(-c3cnn(C)c3C)cc2-c2cnn(C)c2C)cc1.
What is the InChIKey of 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
The InChIKey is KTTNVYKVPJKLEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3S/c1-13-17(11-21-24(13)3)19-10-20(18-12-22-25(4)14(18)2)26(23-19)30(27,28)16-8-6-15(29-5)7-9-16/h6-12H,1-5H3.
What are the key properties of 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole?
3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole has a molecular weight of 426.50 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(1,5-dimethylpyrazol-4-yl)-1-(4-methoxyphenyl)sulfonylpyrazole is sourced from PubChem (CID 19588102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).