3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole

C20H18N4O5S2 — CID 138046155

IUPAC3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)n4ccc(C)n4)cc3)cc2)n1
InChIInChI=1S/C20H18N4O5S2/c1-15-11-13-23(21-15)30(25,26)19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31(27,28)24-14-12-16(2)22-24/h3-14H,1-2H3
InChIKeyDFQOZOWTDZTJEQ-UHFFFAOYSA-N
MW458.52 g/mol
LogP2.96
Rot. Bonds6

About 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole

3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole (PubChem CID 138046155) has the molecular formula C20H18N4O5S2 and a molecular weight of 458.52 g/mol. Its IUPAC name is 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole.

Molecular Properties

Compound Name3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole
PubChem CID138046155
Molecular FormulaC20H18N4O5S2
Molecular Weight458.52 g/mol
Exact Mass458.07
IUPAC Name3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole
SMILESCc1ccn(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)n4ccc(C)n4)cc3)cc2)n1
InChIInChI=1S/C20H18N4O5S2/c1-15-11-13-23(21-15)30(25,26)19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31(27,28)24-14-12-16(2)22-24/h3-14H,1-2H3
InChIKeyDFQOZOWTDZTJEQ-UHFFFAOYSA-N
XLogP2.96
TPSA113.15 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 25248891
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1-(4-ethoxy-3-methylphenyl)sulfonyl-3-methylpyrazole
CID 2147482
1-(4-methoxyphenyl)sulfonylpyrazol-3-amine
CID 110867998
1-(4-propan-2-yloxyphenyl)sulfonylpyrazol-3-amine
CID 110868064
3-methyl-1-(2,4,6-trimethylphenyl)sulfonylpyrazole
CID 976679
3-methyl-1-(2,3,4-trichlorophenyl)sulfonylpyrazole
CID 2988390
1-(4-methoxyphenyl)sulfonyl-3,5-dimethylpyrazole
CID 871651
4-(4-chlorosulfonylphenoxy)benzenesulfonyl chloride
CID 8484
1-(2-butoxy-5-methylphenyl)sulfonyl-3-methylpyrazole
CID 136576345
1-(4-tert-butylphenyl)sulfonylpyrazol-3-amine
CID 110868062
1-(5-ethoxy-2,4-dimethylphenyl)sulfonyl-3-methylpyrazole
CID 6464199

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole?
The IUPAC name of 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole (CID 138046155) is 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole.
What is the SMILES notation for 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole?
The canonical SMILES for 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole is Cc1ccn(S(=O)(=O)c2ccc(Oc3ccc(S(=O)(=O)n4ccc(C)n4)cc3)cc2)n1.
What is the InChIKey of 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole?
The InChIKey is DFQOZOWTDZTJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5S2/c1-15-11-13-23(21-15)30(25,26)19-7-3-17(4-8-19)29-18-5-9-20(10-6-18)31(27,28)24-14-12-16(2)22-24/h3-14H,1-2H3.
What are the key properties of 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole?
3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole has a molecular weight of 458.52 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[4-(3-methylpyrazol-1-yl)sulfonylphenoxy]phenyl]sulfonylpyrazole is sourced from PubChem (CID 138046155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).